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/si7-6fe13d0e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/si7-6fe13d0e/inputs/seq.fa: 1 curr_seq: _AUAUCUUCAAAUGAUUUAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUCUUCAAAUGAUUUAGUA 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/si7-6fe13d0e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/si7-6fe13d0e/inputs/seq.fa: 1 curr_seq: _AUAUCUUCAAAUGAUUUAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUCUUCAAAUGAUUUAGUA 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/si7-6fe13d0e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/si7-6fe13d0e/inputs/seq.fa: 1 curr_seq: _AUAUCUUCAAAUGAUUUAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUCUUCAAAUGAUUUAGUA 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/si7-6fe13d0e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/si7-6fe13d0e/inputs/seq.fa: 1 curr_seq: _AUAUCUUCAAAUGAUUUAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUCUUCAAAUGAUUUAGUA 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/si7-6fe13d0e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/si7-6fe13d0e/inputs/seq.fa: 1 curr_seq: _AUAUCUUCAAAUGAUUUAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUCUUCAAAUGAUUUAGUA 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/si7-6fe13d0e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/si7-6fe13d0e/inputs/seq.fa: 1 curr_seq: _AUAUCUUCAAAUGAUUUAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUCUUCAAAUGAUUUAGUA 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/si7-6fe13d0e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/si7-6fe13d0e/inputs/seq.fa: 1 curr_seq: _AUAUCUUCAAAUGAUUUAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUCUUCAAAUGAUUUAGUA 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/si7-6fe13d0e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/si7-6fe13d0e/inputs/seq.fa: 1 curr_seq: _AUAUCUUCAAAUGAUUUAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUCUUCAAAUGAUUUAGUA 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/si7-6fe13d0e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/si7-6fe13d0e/inputs/seq.fa: 1 curr_seq: _AUAUCUUCAAAUGAUUUAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUCUUCAAAUGAUUUAGUA 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/si7-6fe13d0e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/si7-6fe13d0e/inputs/seq.fa: 1 curr_seq: _AUAUCUUCAAAUGAUUUAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUCUUCAAAUGAUUUAGUA 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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: -80.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187385 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -80.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187385 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 1 Temperature: 1.000000 Total energy: -80.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187385 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -80.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187385 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -80.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187385 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -80.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187385 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -80.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187385 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -80.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187385 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -80.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187385 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -80.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187385 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -134.187071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.187071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.187071 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -44.417 Base-Backbone interact. energy: -0.045 local terms energy: -73.257401 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -122.774955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.774955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.774955 (E_RNA) where: Base-Base interactions energy: -50.317 where: short stacking energy: -50.317 Base-Backbone interact. energy: -0.007 local terms energy: -72.450316 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -121.975516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.975516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.975516 (E_RNA) where: Base-Base interactions energy: -57.071 where: short stacking energy: -34.514 Base-Backbone interact. energy: 0.677 local terms energy: -65.581456 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -8.006 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -120.180503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.180503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.180503 (E_RNA) where: Base-Base interactions energy: -52.716 where: short stacking energy: -43.275 Base-Backbone interact. energy: -0.002 local terms energy: -67.462508 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -16.352 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -101.480103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.480103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.480103 (E_RNA) where: Base-Base interactions energy: -41.417 where: short stacking energy: -27.513 Base-Backbone interact. energy: -0.217 local terms energy: -59.846130 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -93.982112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.982112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.982112 (E_RNA) where: Base-Base interactions energy: -36.170 where: short stacking energy: -27.382 Base-Backbone interact. energy: -0.016 local terms energy: -57.796286 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -8.488 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -89.134350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.134350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.134350 (E_RNA) where: Base-Base interactions energy: -32.547 where: short stacking energy: -32.547 Base-Backbone interact. energy: -0.021 local terms energy: -56.565940 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -79.072101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.072101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.072101 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -77.067151 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -4.792 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -143.024919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.024919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.024919 (E_RNA) where: Base-Base interactions energy: -88.231 where: short stacking energy: -39.792 Base-Backbone interact. energy: -0.981 local terms energy: -53.812989 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -79.072101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.072101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.072101 (E_RNA) where: Base-Base interactions energy: -2.005 where: short stacking energy: -2.005 Base-Backbone interact. energy: -0.000 local terms energy: -77.067151 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -4.792 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: 3 Temperature: 0.900000 Total energy: -169.070669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.070669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.070669 (E_RNA) where: Base-Base interactions energy: -99.433 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.200 local terms energy: -69.438573 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -130.240361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.240361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.240361 (E_RNA) where: Base-Base interactions energy: -69.653 where: short stacking energy: -51.089 Base-Backbone interact. energy: -0.270 local terms energy: -60.317227 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -12.952 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -120.317755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.317755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.317755 (E_RNA) where: Base-Base interactions energy: -67.235 where: short stacking energy: -28.316 Base-Backbone interact. energy: -0.183 local terms energy: -52.899972 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -3.901 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -155.549501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.549501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.549501 (E_RNA) where: Base-Base interactions energy: -90.765 where: short stacking energy: -34.524 Base-Backbone interact. energy: -1.073 local terms energy: -63.711132 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -10.234 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -96.612874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.612874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.612874 (E_RNA) where: Base-Base interactions energy: -42.601 where: short stacking energy: -26.470 Base-Backbone interact. energy: -0.295 local terms energy: -53.716628 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.370 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -98.710830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.710830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.710830 (E_RNA) where: Base-Base interactions energy: -50.622 where: short stacking energy: -20.316 Base-Backbone interact. energy: -0.987 local terms energy: -47.102335 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -86.418257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.418257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.418257 (E_RNA) where: Base-Base interactions energy: -40.217 where: short stacking energy: -39.540 Base-Backbone interact. energy: 0.402 local terms energy: -46.603553 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -142.881959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.881959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.881959 (E_RNA) where: Base-Base interactions energy: -90.786 where: short stacking energy: -49.536 Base-Backbone interact. energy: -0.002 local terms energy: -52.093233 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -10.536 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -71.788040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.788040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.788040 (E_RNA) where: Base-Base interactions energy: -21.295 where: short stacking energy: -21.295 Base-Backbone interact. energy: -0.172 local terms energy: -50.320481 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -73.200670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.200670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.200670 (E_RNA) where: Base-Base interactions energy: -17.810 where: short stacking energy: -17.399 Base-Backbone interact. energy: -0.145 local terms energy: -55.246125 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -202.561556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.561556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.561556 (E_RNA) where: Base-Base interactions energy: -129.508 where: short stacking energy: -58.190 Base-Backbone interact. energy: -0.682 local terms energy: -72.371135 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -135.112561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.112561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.112561 (E_RNA) where: Base-Base interactions energy: -61.869 where: short stacking energy: -45.644 Base-Backbone interact. energy: -0.016 local terms energy: -73.226815 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -199.374482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.374482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.374482 (E_RNA) where: Base-Base interactions energy: -122.395 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.188 local terms energy: -76.791710 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -121.654509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.654509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.654509 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.577 local terms energy: -55.875731 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -130.192497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.192497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.192497 (E_RNA) where: Base-Base interactions energy: -84.438 where: short stacking energy: -23.931 Base-Backbone interact. energy: -0.259 local terms energy: -45.495818 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -5.896 flat angles P-C4'-P energy: -6.179 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -93.999743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.999743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.999743 (E_RNA) where: Base-Base interactions energy: -38.802 where: short stacking energy: -24.574 Base-Backbone interact. energy: -0.049 local terms energy: -55.149081 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -90.542514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.542514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.542514 (E_RNA) where: Base-Base interactions energy: -46.426 where: short stacking energy: -29.513 Base-Backbone interact. energy: -0.192 local terms energy: -43.925177 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -9.549 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -79.779056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.779056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.779056 (E_RNA) where: Base-Base interactions energy: -31.467 where: short stacking energy: -20.068 Base-Backbone interact. energy: -0.402 local terms energy: -47.910325 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -71.265714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.265714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.265714 (E_RNA) where: Base-Base interactions energy: -25.131 where: short stacking energy: -21.015 Base-Backbone interact. energy: -0.137 local terms energy: -45.998178 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -70.398221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.398221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.398221 (E_RNA) where: Base-Base interactions energy: -21.969 where: short stacking energy: -19.974 Base-Backbone interact. energy: -0.805 local terms energy: -47.623800 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -213.370017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.370017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.370017 (E_RNA) where: Base-Base interactions energy: -135.907 where: short stacking energy: -62.073 Base-Backbone interact. energy: -0.021 local terms energy: -77.442164 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -14.800 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -194.104666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.104666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.104666 (E_RNA) where: Base-Base interactions energy: -122.823 where: short stacking energy: -59.846 Base-Backbone interact. energy: -0.129 local terms energy: -71.153079 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -138.772696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.772696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.772696 (E_RNA) where: Base-Base interactions energy: -85.940 where: short stacking energy: -38.903 Base-Backbone interact. energy: 2.401 local terms energy: -55.234185 where: bonds (distance) C4'-P energy: -7.255 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -4.707 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -137.033667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.033667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.033667 (E_RNA) where: Base-Base interactions energy: -69.409 where: short stacking energy: -41.321 Base-Backbone interact. energy: -1.167 local terms energy: -66.456889 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -146.000715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.000715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.000715 (E_RNA) where: Base-Base interactions energy: -87.525 where: short stacking energy: -38.561 Base-Backbone interact. energy: -0.031 local terms energy: -58.444592 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -86.294840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.294840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.294840 (E_RNA) where: Base-Base interactions energy: -32.881 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.197 local terms energy: -53.216937 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -76.123567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.123567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.123567 (E_RNA) where: Base-Base interactions energy: -25.496 where: short stacking energy: -13.625 Base-Backbone interact. energy: -0.251 local terms energy: -50.376505 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -3.782 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -82.815408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.815408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.815408 (E_RNA) where: Base-Base interactions energy: -29.277 where: short stacking energy: -15.574 Base-Backbone interact. energy: -0.476 local terms energy: -53.062627 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -79.403099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.403099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.403099 (E_RNA) where: Base-Base interactions energy: -33.345 where: short stacking energy: -23.992 Base-Backbone interact. energy: -0.012 local terms energy: -46.046442 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: 2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -73.765867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.765867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.765867 (E_RNA) where: Base-Base interactions energy: -14.952 where: short stacking energy: -14.952 Base-Backbone interact. energy: -0.257 local terms energy: -58.557434 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -8.579 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -5.890 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -207.607795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.607795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.607795 (E_RNA) where: Base-Base interactions energy: -128.981 where: short stacking energy: -61.990 Base-Backbone interact. energy: -0.043 local terms energy: -78.584431 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -207.540673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.540673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.540673 (E_RNA) where: Base-Base interactions energy: -127.982 where: short stacking energy: -61.667 Base-Backbone interact. energy: 0.113 local terms energy: -79.671468 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -18.934 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -133.684236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.684236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.684236 (E_RNA) where: Base-Base interactions energy: -76.351 where: short stacking energy: -41.645 Base-Backbone interact. energy: -0.135 local terms energy: -57.198271 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -161.322850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.322850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.322850 (E_RNA) where: Base-Base interactions energy: -93.720 where: short stacking energy: -51.478 Base-Backbone interact. energy: -1.056 local terms energy: -66.546501 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -13.867 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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -173.988049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.988049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.988049 (E_RNA) where: Base-Base interactions energy: -107.566 where: short stacking energy: -41.189 Base-Backbone interact. energy: 0.247 local terms energy: -66.669415 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -116.145523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.145523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.145523 (E_RNA) where: Base-Base interactions energy: -62.440 where: short stacking energy: -24.640 Base-Backbone interact. energy: 1.900 local terms energy: -55.605409 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -88.439179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.439179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.439179 (E_RNA) where: Base-Base interactions energy: -33.824 where: short stacking energy: -31.882 Base-Backbone interact. energy: 0.129 local terms energy: -54.744348 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -82.748257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.748257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.748257 (E_RNA) where: Base-Base interactions energy: -47.286 where: short stacking energy: -4.662 Base-Backbone interact. energy: -0.608 local terms energy: -34.853425 where: bonds (distance) C4'-P energy: -7.909 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: 5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -82.973137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.973137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.973137 (E_RNA) where: Base-Base interactions energy: -34.954 where: short stacking energy: -32.978 Base-Backbone interact. energy: -0.092 local terms energy: -47.926937 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -10.046 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -84.485324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.485324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.485324 (E_RNA) where: Base-Base interactions energy: -44.852 where: short stacking energy: -24.581 Base-Backbone interact. energy: -0.192 local terms energy: -39.441536 where: bonds (distance) C4'-P energy: -8.709 bonds (distance) P-C4' energy: -11.885 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -1.830 tors. eta vs tors. theta energy: -1.877 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -206.695431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.695431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.695431 (E_RNA) where: Base-Base interactions energy: -130.711 where: short stacking energy: -61.510 Base-Backbone interact. energy: -0.025 local terms energy: -75.959502 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -19.741 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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -207.137929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.137929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.137929 (E_RNA) where: Base-Base interactions energy: -133.527 where: short stacking energy: -64.402 Base-Backbone interact. energy: 0.625 local terms energy: -74.235961 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -137.063961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.063961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.063961 (E_RNA) where: Base-Base interactions energy: -64.671 where: short stacking energy: -38.689 Base-Backbone interact. energy: -0.337 local terms energy: -72.055372 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -201.264169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.264169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.264169 (E_RNA) where: Base-Base interactions energy: -123.398 where: short stacking energy: -53.052 Base-Backbone interact. energy: -0.003 local terms energy: -77.863197 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -13.314 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: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -159.340679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.340679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.340679 (E_RNA) where: Base-Base interactions energy: -88.269 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.906 local terms energy: -70.166058 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -160.662436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.662436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.662436 (E_RNA) where: Base-Base interactions energy: -113.037 where: short stacking energy: -41.214 Base-Backbone interact. energy: -1.711 local terms energy: -45.914554 where: bonds (distance) C4'-P energy: -7.856 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -81.177522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.177522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.177522 (E_RNA) where: Base-Base interactions energy: -30.813 where: short stacking energy: -19.592 Base-Backbone interact. energy: -0.996 local terms energy: -49.367716 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -80.719190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.719190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.719190 (E_RNA) where: Base-Base interactions energy: -30.639 where: short stacking energy: -12.178 Base-Backbone interact. energy: -1.203 local terms energy: -48.876739 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: 2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -68.175231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.175231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.175231 (E_RNA) where: Base-Base interactions energy: -15.116 where: short stacking energy: -13.500 Base-Backbone interact. energy: -0.191 local terms energy: -52.868070 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -88.403833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.403833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.403833 (E_RNA) where: Base-Base interactions energy: -44.146 where: short stacking energy: -26.544 Base-Backbone interact. energy: 0.172 local terms energy: -44.430315 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -1.747 tors. eta vs tors. theta energy: -8.131 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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -207.266567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.266567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.266567 (E_RNA) where: Base-Base interactions energy: -129.277 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.123 local terms energy: -77.866092 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -19.198 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -199.340092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.340092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.340092 (E_RNA) where: Base-Base interactions energy: -118.471 where: short stacking energy: -54.507 Base-Backbone interact. energy: 1.212 local terms energy: -82.081506 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -19.834 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -205.860538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.860538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.860538 (E_RNA) where: Base-Base interactions energy: -130.183 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.001 local terms energy: -75.676513 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -121.449182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.449182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.449182 (E_RNA) where: Base-Base interactions energy: -67.714 where: short stacking energy: -20.758 Base-Backbone interact. energy: -0.011 local terms energy: -53.724932 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -199.054092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.054092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.054092 (E_RNA) where: Base-Base interactions energy: -133.049 where: short stacking energy: -53.508 Base-Backbone interact. energy: -0.661 local terms energy: -65.344048 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -150.560299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.560299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.560299 (E_RNA) where: Base-Base interactions energy: -99.570 where: short stacking energy: -35.265 Base-Backbone interact. energy: 1.067 local terms energy: -52.057359 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -6.873 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: 8 Temperature: 1.200000 Total energy: -85.551872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.551872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.551872 (E_RNA) where: Base-Base interactions energy: -36.404 where: short stacking energy: -24.340 Base-Backbone interact. energy: -0.113 local terms energy: -49.034858 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -2.642 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: 8 Temperature: 1.250000 Total energy: -84.647573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.647573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.647573 (E_RNA) where: Base-Base interactions energy: -30.168 where: short stacking energy: -28.648 Base-Backbone interact. energy: -0.468 local terms energy: -54.011807 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -71.699680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.699680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.699680 (E_RNA) where: Base-Base interactions energy: -25.464 where: short stacking energy: -10.008 Base-Backbone interact. energy: 0.218 local terms energy: -46.453794 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: 5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -71.019160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.019160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.019160 (E_RNA) where: Base-Base interactions energy: -24.535 where: short stacking energy: -24.535 Base-Backbone interact. energy: 1.228 local terms energy: -47.712634 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -10.719 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -2.772 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: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -206.142091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.142091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.142091 (E_RNA) where: Base-Base interactions energy: -128.522 where: short stacking energy: -61.500 Base-Backbone interact. energy: -0.036 local terms energy: -77.584534 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -185.904154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.904154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.904154 (E_RNA) where: Base-Base interactions energy: -112.719 where: short stacking energy: -51.487 Base-Backbone interact. energy: -0.677 local terms energy: -72.508030 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -201.068577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.068577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.068577 (E_RNA) where: Base-Base interactions energy: -125.803 where: short stacking energy: -62.361 Base-Backbone interact. energy: -0.016 local terms energy: -75.249094 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -195.061634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.061634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.061634 (E_RNA) where: Base-Base interactions energy: -128.426 where: short stacking energy: -58.007 Base-Backbone interact. energy: -0.899 local terms energy: -65.736343 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -13.211 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: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -111.452990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.452990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.452990 (E_RNA) where: Base-Base interactions energy: -53.801 where: short stacking energy: -30.930 Base-Backbone interact. energy: -0.660 local terms energy: -56.992176 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -128.158310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.158310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.158310 (E_RNA) where: Base-Base interactions energy: -82.957 where: short stacking energy: -36.500 Base-Backbone interact. energy: 0.251 local terms energy: -45.453052 where: bonds (distance) C4'-P energy: -2.826 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -82.776137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.776137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.776137 (E_RNA) where: Base-Base interactions energy: -36.830 where: short stacking energy: -29.695 Base-Backbone interact. energy: -0.760 local terms energy: -45.185569 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -10.282 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -73.236237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.236237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.236237 (E_RNA) where: Base-Base interactions energy: -20.373 where: short stacking energy: -20.373 Base-Backbone interact. energy: -0.014 local terms energy: -52.848881 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -68.851718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.851718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.851718 (E_RNA) where: Base-Base interactions energy: -27.634 where: short stacking energy: -17.773 Base-Backbone interact. energy: 2.343 local terms energy: -43.560604 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -128.441348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.441348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.441348 (E_RNA) where: Base-Base interactions energy: -76.422 where: short stacking energy: -41.071 Base-Backbone interact. energy: 2.470 local terms energy: -54.489468 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -10.911 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -221.210115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.210115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.210115 (E_RNA) where: Base-Base interactions energy: -147.393 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.101 local terms energy: -73.717079 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -213.499454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.499454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.499454 (E_RNA) where: Base-Base interactions energy: -134.244 where: short stacking energy: -57.176 Base-Backbone interact. energy: 0.419 local terms energy: -79.673932 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -207.238003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.238003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.238003 (E_RNA) where: Base-Base interactions energy: -132.864 where: short stacking energy: -66.807 Base-Backbone interact. energy: 0.104 local terms energy: -74.477776 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -189.594868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.594868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.594868 (E_RNA) where: Base-Base interactions energy: -119.795 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.377 local terms energy: -69.422088 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -101.127647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.127647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.127647 (E_RNA) where: Base-Base interactions energy: -48.231 where: short stacking energy: -26.651 Base-Backbone interact. energy: -0.549 local terms energy: -52.346888 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -5.326 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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -80.190015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.190015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.190015 (E_RNA) where: Base-Base interactions energy: -31.574 where: short stacking energy: -18.161 Base-Backbone interact. energy: -0.076 local terms energy: -48.540229 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -83.667569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.667569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.667569 (E_RNA) where: Base-Base interactions energy: -30.234 where: short stacking energy: -20.220 Base-Backbone interact. energy: -0.074 local terms energy: -53.359486 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -94.825802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.825802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.825802 (E_RNA) where: Base-Base interactions energy: -33.672 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.064 local terms energy: -61.089699 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -139.940697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.940697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.940697 (E_RNA) where: Base-Base interactions energy: -81.697 where: short stacking energy: -32.856 Base-Backbone interact. energy: -0.007 local terms energy: -58.237153 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -73.178462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.178462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.178462 (E_RNA) where: Base-Base interactions energy: -22.482 where: short stacking energy: -9.990 Base-Backbone interact. energy: -0.341 local terms energy: -50.354841 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: 1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -222.010568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.010568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.010568 (E_RNA) where: Base-Base interactions energy: -147.023 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.442 local terms energy: -74.545161 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -21.360 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: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -210.295843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.295843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.295843 (E_RNA) where: Base-Base interactions energy: -139.961 where: short stacking energy: -58.345 Base-Backbone interact. energy: -0.727 local terms energy: -69.607595 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -16.373 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: 11 Temperature: 1.000000 Total energy: -195.671627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.671627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.671627 (E_RNA) where: Base-Base interactions energy: -126.106 where: short stacking energy: -56.181 Base-Backbone interact. energy: -0.721 local terms energy: -68.844583 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -174.136620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.136620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.136620 (E_RNA) where: Base-Base interactions energy: -111.165 where: short stacking energy: -41.442 Base-Backbone interact. energy: -0.106 local terms energy: -62.865295 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -111.851123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.851123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.851123 (E_RNA) where: Base-Base interactions energy: -55.128 where: short stacking energy: -32.845 Base-Backbone interact. energy: -1.137 local terms energy: -55.586928 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -80.968171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.968171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.968171 (E_RNA) where: Base-Base interactions energy: -34.230 where: short stacking energy: -26.158 Base-Backbone interact. energy: -0.174 local terms energy: -46.564143 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -1.780 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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -116.140121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.140121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.140121 (E_RNA) where: Base-Base interactions energy: -56.163 where: short stacking energy: -31.094 Base-Backbone interact. energy: -1.026 local terms energy: -58.950704 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -146.171332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.171332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.171332 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -44.616 Base-Backbone interact. energy: -0.151 local terms energy: -51.793241 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -3.815 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -68.246526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.246526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.246526 (E_RNA) where: Base-Base interactions energy: -15.938 where: short stacking energy: -15.480 Base-Backbone interact. energy: -0.522 local terms energy: -51.786978 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -71.830511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.830511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.830511 (E_RNA) where: Base-Base interactions energy: -32.047 where: short stacking energy: -18.044 Base-Backbone interact. energy: -0.186 local terms energy: -39.597820 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -6.391 flat angles P-C4'-P energy: -7.915 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: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -214.848028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.848028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.848028 (E_RNA) where: Base-Base interactions energy: -142.373 where: short stacking energy: -59.847 Base-Backbone interact. energy: 0.108 local terms energy: -72.582518 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -16.295 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: 12 Temperature: 0.950000 Total energy: -207.417286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.417286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.417286 (E_RNA) where: Base-Base interactions energy: -138.493 where: short stacking energy: -48.790 Base-Backbone interact. energy: -0.177 local terms energy: -68.746758 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -10.209 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -19.389 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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -190.845877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.845877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.845877 (E_RNA) where: Base-Base interactions energy: -125.140 where: short stacking energy: -56.107 Base-Backbone interact. energy: -0.084 local terms energy: -65.621106 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -178.152069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.152069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.152069 (E_RNA) where: Base-Base interactions energy: -107.402 where: short stacking energy: -57.308 Base-Backbone interact. energy: -0.016 local terms energy: -70.734029 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -16.561 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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -103.428250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.428250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.428250 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -28.033 Base-Backbone interact. energy: -0.218 local terms energy: -61.351241 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -8.978 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: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -117.350402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.350402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.350402 (E_RNA) where: Base-Base interactions energy: -66.366 where: short stacking energy: -22.777 Base-Backbone interact. energy: -0.658 local terms energy: -50.326109 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -172.216660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.216660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.216660 (E_RNA) where: Base-Base interactions energy: -104.226 where: short stacking energy: -49.436 Base-Backbone interact. energy: -0.030 local terms energy: -67.960926 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -96.875097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875097 (E_RNA) where: Base-Base interactions energy: -43.464 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.041 local terms energy: -53.369822 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -2.803 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -74.128832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.128832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.128832 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -14.435 Base-Backbone interact. energy: 1.404 local terms energy: -42.725257 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -9.718 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -71.681400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.681400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.681400 (E_RNA) where: Base-Base interactions energy: -29.109 where: short stacking energy: -19.307 Base-Backbone interact. energy: -0.139 local terms energy: -42.433701 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -6.756 flat angles P-C4'-P energy: -11.747 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: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -207.523239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.523239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.523239 (E_RNA) where: Base-Base interactions energy: -138.257 where: short stacking energy: -53.555 Base-Backbone interact. energy: -0.238 local terms energy: -69.027969 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -17.331 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: 13 Temperature: 0.950000 Total energy: -216.807896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.807896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.807896 (E_RNA) where: Base-Base interactions energy: -144.443 where: short stacking energy: -60.797 Base-Backbone interact. energy: -0.054 local terms energy: -72.311181 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -7.940 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -189.340822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.340822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.340822 (E_RNA) where: Base-Base interactions energy: -117.309 where: short stacking energy: -49.588 Base-Backbone interact. energy: -0.209 local terms energy: -71.822631 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -176.339090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.339090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.339090 (E_RNA) where: Base-Base interactions energy: -121.901 where: short stacking energy: -47.824 Base-Backbone interact. energy: -0.058 local terms energy: -54.380076 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -6.013 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -10.913 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -115.001786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.001786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.001786 (E_RNA) where: Base-Base interactions energy: -64.371 where: short stacking energy: -37.036 Base-Backbone interact. energy: -0.185 local terms energy: -50.444919 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -166.777791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.777791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.777791 (E_RNA) where: Base-Base interactions energy: -103.645 where: short stacking energy: -52.142 Base-Backbone interact. energy: -0.031 local terms energy: -63.101284 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -100.789467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.789467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.789467 (E_RNA) where: Base-Base interactions energy: -55.675 where: short stacking energy: -31.872 Base-Backbone interact. energy: -0.025 local terms energy: -45.088999 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -110.768387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.768387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.768387 (E_RNA) where: Base-Base interactions energy: -60.220 where: short stacking energy: -28.322 Base-Backbone interact. energy: -0.242 local terms energy: -50.306601 where: bonds (distance) C4'-P energy: -6.999 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -73.261896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.261896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.261896 (E_RNA) where: Base-Base interactions energy: -29.532 where: short stacking energy: -22.715 Base-Backbone interact. energy: 1.664 local terms energy: -45.394791 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -10.059 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -68.574876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.574876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.574876 (E_RNA) where: Base-Base interactions energy: -22.917 where: short stacking energy: -20.840 Base-Backbone interact. energy: -0.188 local terms energy: -45.469188 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -215.601498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.601498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.601498 (E_RNA) where: Base-Base interactions energy: -141.225 where: short stacking energy: -56.676 Base-Backbone interact. energy: -0.001 local terms energy: -74.375096 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -211.542651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.542651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.542651 (E_RNA) where: Base-Base interactions energy: -144.955 where: short stacking energy: -52.975 Base-Backbone interact. energy: -0.056 local terms energy: -66.531821 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -196.786850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.786850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.786850 (E_RNA) where: Base-Base interactions energy: -125.861 where: short stacking energy: -56.527 Base-Backbone interact. energy: -0.003 local terms energy: -70.922489 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -195.132683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.132683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.132683 (E_RNA) where: Base-Base interactions energy: -120.663 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.008 local terms energy: -74.462289 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -17.257 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -155.161506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.161506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.161506 (E_RNA) where: Base-Base interactions energy: -97.941 where: short stacking energy: -47.371 Base-Backbone interact. energy: -0.420 local terms energy: -56.800272 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -158.562945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.562945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.562945 (E_RNA) where: Base-Base interactions energy: -97.245 where: short stacking energy: -41.491 Base-Backbone interact. energy: -0.860 local terms energy: -60.458109 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -86.152760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.152760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.152760 (E_RNA) where: Base-Base interactions energy: -37.513 where: short stacking energy: -22.970 Base-Backbone interact. energy: -0.070 local terms energy: -48.570087 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -96.819714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.819714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.819714 (E_RNA) where: Base-Base interactions energy: -40.150 where: short stacking energy: -29.848 Base-Backbone interact. energy: -0.097 local terms energy: -56.572894 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -77.095974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.095974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.095974 (E_RNA) where: Base-Base interactions energy: -35.959 where: short stacking energy: -20.648 Base-Backbone interact. energy: -0.233 local terms energy: -40.904268 where: bonds (distance) C4'-P energy: -8.957 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: 0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -66.699877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.699877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.699877 (E_RNA) where: Base-Base interactions energy: -19.567 where: short stacking energy: -10.154 Base-Backbone interact. energy: -0.048 local terms energy: -47.084697 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -7.378 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -214.649176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.649176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.649176 (E_RNA) where: Base-Base interactions energy: -141.379 where: short stacking energy: -49.521 Base-Backbone interact. energy: -0.010 local terms energy: -73.260130 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -214.912096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.912096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.912096 (E_RNA) where: Base-Base interactions energy: -140.760 where: short stacking energy: -61.738 Base-Backbone interact. energy: 0.435 local terms energy: -74.586368 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -16.974 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -199.004496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.004496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.004496 (E_RNA) where: Base-Base interactions energy: -128.080 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.015 local terms energy: -70.909883 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -17.226 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: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -173.176660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.176660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.176660 (E_RNA) where: Base-Base interactions energy: -109.751 where: short stacking energy: -50.984 Base-Backbone interact. energy: -0.629 local terms energy: -62.796979 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -179.680923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.680923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.680923 (E_RNA) where: Base-Base interactions energy: -110.229 where: short stacking energy: -46.399 Base-Backbone interact. energy: -0.004 local terms energy: -69.447806 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -13.894 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: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -161.663742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.663742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.663742 (E_RNA) where: Base-Base interactions energy: -98.747 where: short stacking energy: -50.286 Base-Backbone interact. energy: -0.005 local terms energy: -62.911450 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -2.960 tors. eta vs tors. theta energy: -11.558 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: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -116.122533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.122533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.122533 (E_RNA) where: Base-Base interactions energy: -52.192 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.147 local terms energy: -63.783047 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -84.951276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.951276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.951276 (E_RNA) where: Base-Base interactions energy: -38.648 where: short stacking energy: -18.591 Base-Backbone interact. energy: 0.997 local terms energy: -47.299553 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -76.021303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.021303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.021303 (E_RNA) where: Base-Base interactions energy: -24.290 where: short stacking energy: -24.290 Base-Backbone interact. energy: 0.039 local terms energy: -51.770624 where: bonds (distance) C4'-P energy: -8.344 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -13.677 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: 15 Temperature: 1.350000 Total energy: -72.923008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.923008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.923008 (E_RNA) where: Base-Base interactions energy: -22.153 where: short stacking energy: -18.020 Base-Backbone interact. energy: -0.535 local terms energy: -50.234724 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -2.596 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -221.057946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.057946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.057946 (E_RNA) where: Base-Base interactions energy: -143.737 where: short stacking energy: -61.358 Base-Backbone interact. energy: -0.001 local terms energy: -77.319792 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -214.205133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.205133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.205133 (E_RNA) where: Base-Base interactions energy: -136.717 where: short stacking energy: -50.982 Base-Backbone interact. energy: -0.080 local terms energy: -77.407598 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -9.822 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: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -197.698714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.698714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.698714 (E_RNA) where: Base-Base interactions energy: -126.913 where: short stacking energy: -49.299 Base-Backbone interact. energy: -0.548 local terms energy: -70.237159 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -19.429 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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -176.825998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.825998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.825998 (E_RNA) where: Base-Base interactions energy: -111.506 where: short stacking energy: -47.395 Base-Backbone interact. energy: -0.757 local terms energy: -64.562768 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -12.357 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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -183.386694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.386694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.386694 (E_RNA) where: Base-Base interactions energy: -121.766 where: short stacking energy: -53.023 Base-Backbone interact. energy: -0.074 local terms energy: -61.546768 where: bonds (distance) C4'-P energy: -9.131 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -169.435263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.435263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.435263 (E_RNA) where: Base-Base interactions energy: -110.875 where: short stacking energy: -44.044 Base-Backbone interact. energy: -0.009 local terms energy: -58.551141 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -103.022538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.022538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.022538 (E_RNA) where: Base-Base interactions energy: -47.621 where: short stacking energy: -25.126 Base-Backbone interact. energy: -0.368 local terms energy: -55.033055 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -89.180923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.180923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.180923 (E_RNA) where: Base-Base interactions energy: -33.159 where: short stacking energy: -33.159 Base-Backbone interact. energy: -0.004 local terms energy: -56.018379 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -4.218 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: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -72.923954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.923954 (E_RNA) where: Base-Base interactions energy: -24.131 where: short stacking energy: -22.273 Base-Backbone interact. energy: -0.525 local terms energy: -48.267744 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -10.417 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -70.681261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.681261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.681261 (E_RNA) where: Base-Base interactions energy: -20.571 where: short stacking energy: -19.776 Base-Backbone interact. energy: 0.178 local terms energy: -50.287848 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -215.175913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.175913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.175913 (E_RNA) where: Base-Base interactions energy: -141.809 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.335 local terms energy: -73.031498 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -220.812148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.812148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.812148 (E_RNA) where: Base-Base interactions energy: -144.547 where: short stacking energy: -61.483 Base-Backbone interact. energy: -0.014 local terms energy: -76.250990 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -202.912674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.912674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.912674 (E_RNA) where: Base-Base interactions energy: -133.826 where: short stacking energy: -52.369 Base-Backbone interact. energy: -0.615 local terms energy: -68.471735 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -178.643949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.643949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.643949 (E_RNA) where: Base-Base interactions energy: -115.760 where: short stacking energy: -57.874 Base-Backbone interact. energy: -0.059 local terms energy: -62.824980 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -12.405 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: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -156.332777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.332777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.332777 (E_RNA) where: Base-Base interactions energy: -92.028 where: short stacking energy: -44.492 Base-Backbone interact. energy: -0.008 local terms energy: -64.296532 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -15.248 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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -151.979962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.979962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.979962 (E_RNA) where: Base-Base interactions energy: -95.346 where: short stacking energy: -36.919 Base-Backbone interact. energy: -0.311 local terms energy: -56.323402 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -78.823170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.823170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.823170 (E_RNA) where: Base-Base interactions energy: -27.856 where: short stacking energy: -21.020 Base-Backbone interact. energy: -1.465 local terms energy: -49.502273 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -68.708862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.708862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.708862 (E_RNA) where: Base-Base interactions energy: -19.610 where: short stacking energy: -19.610 Base-Backbone interact. energy: -0.363 local terms energy: -48.736156 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -80.102269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.102269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.102269 (E_RNA) where: Base-Base interactions energy: -44.464 where: short stacking energy: -22.187 Base-Backbone interact. energy: -0.282 local terms energy: -35.355479 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -6.251 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -3.148 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: 17 Temperature: 1.350000 Total energy: -70.778468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.778468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.778468 (E_RNA) where: Base-Base interactions energy: -19.987 where: short stacking energy: -23.499 Base-Backbone interact. energy: -0.396 local terms energy: -50.395185 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -215.644053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.644053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.644053 (E_RNA) where: Base-Base interactions energy: -146.012 where: short stacking energy: -59.283 Base-Backbone interact. energy: -0.031 local terms energy: -69.600980 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -214.508463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.508463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.508463 (E_RNA) where: Base-Base interactions energy: -144.276 where: short stacking energy: -60.020 Base-Backbone interact. energy: 0.470 local terms energy: -70.703269 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -15.701 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: 18 Temperature: 1.000000 Total energy: -201.819424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.819424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.819424 (E_RNA) where: Base-Base interactions energy: -133.285 where: short stacking energy: -61.929 Base-Backbone interact. energy: -0.154 local terms energy: -68.380700 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -16.283 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -195.373158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.373158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.373158 (E_RNA) where: Base-Base interactions energy: -124.490 where: short stacking energy: -56.663 Base-Backbone interact. energy: -0.016 local terms energy: -70.867250 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -17.014 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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -163.933408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.933408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.933408 (E_RNA) where: Base-Base interactions energy: -91.288 where: short stacking energy: -38.139 Base-Backbone interact. energy: -0.354 local terms energy: -72.291532 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -149.334207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.334207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.334207 (E_RNA) where: Base-Base interactions energy: -91.165 where: short stacking energy: -36.846 Base-Backbone interact. energy: -0.168 local terms energy: -58.001359 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -7.455 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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -81.409779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.409779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.409779 (E_RNA) where: Base-Base interactions energy: -40.189 where: short stacking energy: -15.920 Base-Backbone interact. energy: -1.042 local terms energy: -40.179048 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -10.402 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: 3.259 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: 18 Temperature: 1.250000 Total energy: -75.746551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.746551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.746551 (E_RNA) where: Base-Base interactions energy: -25.066 where: short stacking energy: -24.949 Base-Backbone interact. energy: -0.163 local terms energy: -50.516745 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -9.187 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -81.782565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.782565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.782565 (E_RNA) where: Base-Base interactions energy: -23.531 where: short stacking energy: -20.699 Base-Backbone interact. energy: -0.110 local terms energy: -58.141655 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -72.584848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.584848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.584848 (E_RNA) where: Base-Base interactions energy: -24.569 where: short stacking energy: -24.569 Base-Backbone interact. energy: -0.060 local terms energy: -47.956248 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -9.017 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -5.788 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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -216.718450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.718450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.718450 (E_RNA) where: Base-Base interactions energy: -143.710 where: short stacking energy: -53.988 Base-Backbone interact. energy: -0.097 local terms energy: -72.910974 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -19.474 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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -208.585700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.585700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.585700 (E_RNA) where: Base-Base interactions energy: -132.372 where: short stacking energy: -60.589 Base-Backbone interact. energy: -0.004 local terms energy: -76.210080 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -14.566 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -198.799155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.799155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.799155 (E_RNA) where: Base-Base interactions energy: -133.844 where: short stacking energy: -51.943 Base-Backbone interact. energy: -0.130 local terms energy: -64.825111 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -185.453589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.453589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.453589 (E_RNA) where: Base-Base interactions energy: -116.308 where: short stacking energy: -39.611 Base-Backbone interact. energy: -0.114 local terms energy: -69.031286 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -179.374202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.374202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.374202 (E_RNA) where: Base-Base interactions energy: -114.527 where: short stacking energy: -54.225 Base-Backbone interact. energy: -0.088 local terms energy: -64.758795 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -14.617 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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -165.493223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.493223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.493223 (E_RNA) where: Base-Base interactions energy: -105.376 where: short stacking energy: -43.438 Base-Backbone interact. energy: -0.185 local terms energy: -59.932160 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -108.481974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.481974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.481974 (E_RNA) where: Base-Base interactions energy: -49.761 where: short stacking energy: -45.547 Base-Backbone interact. energy: -0.062 local terms energy: -58.658560 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -81.824657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.824657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.824657 (E_RNA) where: Base-Base interactions energy: -25.104 where: short stacking energy: -25.204 Base-Backbone interact. energy: -0.076 local terms energy: -56.644582 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -4.792 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -79.156441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.156441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.156441 (E_RNA) where: Base-Base interactions energy: -32.015 where: short stacking energy: -19.589 Base-Backbone interact. energy: -0.041 local terms energy: -47.101217 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -68.896057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.896057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.896057 (E_RNA) where: Base-Base interactions energy: -22.781 where: short stacking energy: -12.427 Base-Backbone interact. energy: 2.501 local terms energy: -48.616553 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -9.731 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: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -208.485369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.485369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.485369 (E_RNA) where: Base-Base interactions energy: -130.355 where: short stacking energy: -62.347 Base-Backbone interact. energy: -0.505 local terms energy: -77.625847 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -19.043 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -206.999702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.999702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.999702 (E_RNA) where: Base-Base interactions energy: -138.229 where: short stacking energy: -50.980 Base-Backbone interact. energy: -0.091 local terms energy: -68.679351 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -200.571145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.571145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.571145 (E_RNA) where: Base-Base interactions energy: -130.451 where: short stacking energy: -58.755 Base-Backbone interact. energy: -0.054 local terms energy: -70.066661 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -167.028768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.028768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.028768 (E_RNA) where: Base-Base interactions energy: -102.069 where: short stacking energy: -31.581 Base-Backbone interact. energy: -0.386 local terms energy: -64.573766 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -172.248882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.248882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.248882 (E_RNA) where: Base-Base interactions energy: -115.945 where: short stacking energy: -36.595 Base-Backbone interact. energy: 1.789 local terms energy: -58.093268 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -169.827161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.827161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.827161 (E_RNA) where: Base-Base interactions energy: -105.710 where: short stacking energy: -41.287 Base-Backbone interact. energy: -0.046 local terms energy: -64.071046 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -91.798996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.798996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.798996 (E_RNA) where: Base-Base interactions energy: -27.883 where: short stacking energy: -27.883 Base-Backbone interact. energy: -0.002 local terms energy: -63.914327 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -8.512 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: 20 Temperature: 1.250000 Total energy: -86.112362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.112362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.112362 (E_RNA) where: Base-Base interactions energy: -29.053 where: short stacking energy: -28.792 Base-Backbone interact. energy: -0.095 local terms energy: -56.964199 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -77.056952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.056952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.056952 (E_RNA) where: Base-Base interactions energy: -27.314 where: short stacking energy: -17.975 Base-Backbone interact. energy: 0.583 local terms energy: -50.325952 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -10.071 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -74.922816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.922816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.922816 (E_RNA) where: Base-Base interactions energy: -21.889 where: short stacking energy: -13.419 Base-Backbone interact. energy: -0.536 local terms energy: -52.497234 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -214.003459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.003459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.003459 (E_RNA) where: Base-Base interactions energy: -135.450 where: short stacking energy: -64.474 Base-Backbone interact. energy: -0.030 local terms energy: -78.524044 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -214.804743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.804743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.804743 (E_RNA) where: Base-Base interactions energy: -140.521 where: short stacking energy: -43.936 Base-Backbone interact. energy: 0.552 local terms energy: -74.835666 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -20.355 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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -207.346413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.346413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.346413 (E_RNA) where: Base-Base interactions energy: -136.754 where: short stacking energy: -68.174 Base-Backbone interact. energy: -0.650 local terms energy: -69.942786 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -194.862881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.862881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.862881 (E_RNA) where: Base-Base interactions energy: -132.761 where: short stacking energy: -55.310 Base-Backbone interact. energy: -0.812 local terms energy: -61.290170 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -8.782 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -182.412365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.412365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.412365 (E_RNA) where: Base-Base interactions energy: -118.233 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.266 local terms energy: -63.912724 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -13.224 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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -154.801101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.801101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.801101 (E_RNA) where: Base-Base interactions energy: -91.762 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.416 local terms energy: -62.622944 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -17.876 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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -122.966739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.966739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.966739 (E_RNA) where: Base-Base interactions energy: -72.192 where: short stacking energy: -37.084 Base-Backbone interact. energy: -0.487 local terms energy: -50.287372 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -84.903751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.903751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.903751 (E_RNA) where: Base-Base interactions energy: -38.029 where: short stacking energy: -7.893 Base-Backbone interact. energy: -0.053 local terms energy: -46.822081 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: 2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -76.168798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.168798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.168798 (E_RNA) where: Base-Base interactions energy: -27.418 where: short stacking energy: -18.437 Base-Backbone interact. energy: -0.069 local terms energy: -48.681967 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -81.150499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.150499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.150499 (E_RNA) where: Base-Base interactions energy: -31.513 where: short stacking energy: -29.163 Base-Backbone interact. energy: -1.428 local terms energy: -48.209529 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -213.892650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.892650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.892650 (E_RNA) where: Base-Base interactions energy: -141.200 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.060 local terms energy: -72.632729 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -8.934 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -213.820890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.820890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.820890 (E_RNA) where: Base-Base interactions energy: -144.244 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.538 local terms energy: -69.038666 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -199.099739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.099739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.099739 (E_RNA) where: Base-Base interactions energy: -129.746 where: short stacking energy: -59.216 Base-Backbone interact. energy: -0.006 local terms energy: -69.347699 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -20.153 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: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -193.382686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.382686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.382686 (E_RNA) where: Base-Base interactions energy: -124.262 where: short stacking energy: -56.690 Base-Backbone interact. energy: -0.968 local terms energy: -68.152446 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -188.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.866314 (E_RNA) where: Base-Base interactions energy: -122.758 where: short stacking energy: -56.322 Base-Backbone interact. energy: -0.301 local terms energy: -65.806706 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -183.272225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.272225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.272225 (E_RNA) where: Base-Base interactions energy: -110.231 where: short stacking energy: -55.287 Base-Backbone interact. energy: 0.033 local terms energy: -73.073733 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -116.063924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.063924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.063924 (E_RNA) where: Base-Base interactions energy: -64.884 where: short stacking energy: -32.409 Base-Backbone interact. energy: 0.789 local terms energy: -51.969150 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -84.608468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.608468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.608468 (E_RNA) where: Base-Base interactions energy: -41.181 where: short stacking energy: -23.682 Base-Backbone interact. energy: -0.328 local terms energy: -43.100231 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -1.133 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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -90.984262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.984262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.984262 (E_RNA) where: Base-Base interactions energy: -49.328 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.485 local terms energy: -41.170936 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -2.372 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -71.887193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.887193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.887193 (E_RNA) where: Base-Base interactions energy: -28.797 where: short stacking energy: -18.769 Base-Backbone interact. energy: -0.603 local terms energy: -42.486239 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -214.688637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.688637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.688637 (E_RNA) where: Base-Base interactions energy: -138.967 where: short stacking energy: -62.468 Base-Backbone interact. energy: -0.005 local terms energy: -75.716502 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -211.994457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.994457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.994457 (E_RNA) where: Base-Base interactions energy: -144.589 where: short stacking energy: -65.207 Base-Backbone interact. energy: 0.487 local terms energy: -67.892580 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -8.628 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -17.871 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -193.451142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.451142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.451142 (E_RNA) where: Base-Base interactions energy: -115.771 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.018 local terms energy: -77.661372 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -188.675046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.675046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.675046 (E_RNA) where: Base-Base interactions energy: -123.203 where: short stacking energy: -51.806 Base-Backbone interact. energy: -0.289 local terms energy: -65.182957 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -169.419139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.419139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.419139 (E_RNA) where: Base-Base interactions energy: -108.023 where: short stacking energy: -39.136 Base-Backbone interact. energy: -0.191 local terms energy: -61.204934 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -10.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -181.629646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.629646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.629646 (E_RNA) where: Base-Base interactions energy: -112.357 where: short stacking energy: -56.452 Base-Backbone interact. energy: -0.072 local terms energy: -69.200919 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -83.724106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.724106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.724106 (E_RNA) where: Base-Base interactions energy: -35.787 where: short stacking energy: -27.729 Base-Backbone interact. energy: 0.017 local terms energy: -47.953584 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -10.162 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -3.048 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: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -66.479835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.479835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.479835 (E_RNA) where: Base-Base interactions energy: -16.053 where: short stacking energy: -16.053 Base-Backbone interact. energy: -0.015 local terms energy: -50.411688 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: 1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -82.646040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.646040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.646040 (E_RNA) where: Base-Base interactions energy: -33.361 where: short stacking energy: -16.754 Base-Backbone interact. energy: -0.555 local terms energy: -48.730185 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -1.951 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -68.650969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.650969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.650969 (E_RNA) where: Base-Base interactions energy: -32.842 where: short stacking energy: -23.764 Base-Backbone interact. energy: -0.161 local terms energy: -35.648087 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -6.327 flat angles P-C4'-P energy: -3.003 tors. eta vs tors. theta energy: 0.304 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: 24 Temperature: 0.900000 Total energy: -218.272960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.272960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.272960 (E_RNA) where: Base-Base interactions energy: -141.360 where: short stacking energy: -58.186 Base-Backbone interact. energy: -0.001 local terms energy: -76.912325 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -204.429392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.429392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.429392 (E_RNA) where: Base-Base interactions energy: -132.899 where: short stacking energy: -66.508 Base-Backbone interact. energy: -0.173 local terms energy: -71.357351 where: bonds (distance) C4'-P energy: -8.022 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -187.451207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.451207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.451207 (E_RNA) where: Base-Base interactions energy: -124.952 where: short stacking energy: -46.865 Base-Backbone interact. energy: -0.387 local terms energy: -62.112649 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -189.415676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.415676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.415676 (E_RNA) where: Base-Base interactions energy: -123.405 where: short stacking energy: -58.910 Base-Backbone interact. energy: 1.742 local terms energy: -67.752783 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -190.863870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.863870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.863870 (E_RNA) where: Base-Base interactions energy: -115.363 where: short stacking energy: -57.273 Base-Backbone interact. energy: -0.005 local terms energy: -75.496253 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -166.706707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.706707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.706707 (E_RNA) where: Base-Base interactions energy: -107.065 where: short stacking energy: -47.973 Base-Backbone interact. energy: -0.010 local terms energy: -59.631537 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -78.520879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.520879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.520879 (E_RNA) where: Base-Base interactions energy: -32.770 where: short stacking energy: -18.194 Base-Backbone interact. energy: -0.201 local terms energy: -45.550045 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -79.457231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.457231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.457231 (E_RNA) where: Base-Base interactions energy: -30.211 where: short stacking energy: -24.271 Base-Backbone interact. energy: -0.026 local terms energy: -49.219937 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -70.739112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.739112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.739112 (E_RNA) where: Base-Base interactions energy: -18.555 where: short stacking energy: -15.225 Base-Backbone interact. energy: -0.165 local terms energy: -52.018681 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -9.442 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -78.580116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.580116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.580116 (E_RNA) where: Base-Base interactions energy: -26.357 where: short stacking energy: -24.462 Base-Backbone interact. energy: -0.167 local terms energy: -52.055903 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -221.414945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.414945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.414945 (E_RNA) where: Base-Base interactions energy: -142.351 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.395 local terms energy: -78.668536 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -205.004769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.004769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.004769 (E_RNA) where: Base-Base interactions energy: -138.804 where: short stacking energy: -57.686 Base-Backbone interact. energy: 1.101 local terms energy: -67.302031 where: bonds (distance) C4'-P energy: -8.812 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -196.935803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.935803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.935803 (E_RNA) where: Base-Base interactions energy: -128.671 where: short stacking energy: -54.064 Base-Backbone interact. energy: -0.957 local terms energy: -67.307234 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -186.510121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.510121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.510121 (E_RNA) where: Base-Base interactions energy: -116.221 where: short stacking energy: -48.981 Base-Backbone interact. energy: -1.187 local terms energy: -69.102349 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -186.877521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.877521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.877521 (E_RNA) where: Base-Base interactions energy: -115.570 where: short stacking energy: -61.356 Base-Backbone interact. energy: -0.004 local terms energy: -71.303836 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -153.308130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.308130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.308130 (E_RNA) where: Base-Base interactions energy: -98.420 where: short stacking energy: -39.195 Base-Backbone interact. energy: -0.788 local terms energy: -54.100176 where: bonds (distance) C4'-P energy: -7.123 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -10.549 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: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -79.188549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.188549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.188549 (E_RNA) where: Base-Base interactions energy: -28.570 where: short stacking energy: -27.554 Base-Backbone interact. energy: -0.043 local terms energy: -50.576154 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: 0.328 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: 25 Temperature: 1.250000 Total energy: -87.223861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.223861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.223861 (E_RNA) where: Base-Base interactions energy: -33.827 where: short stacking energy: -17.744 Base-Backbone interact. energy: -0.542 local terms energy: -52.854820 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -80.653816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.653816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.653816 (E_RNA) where: Base-Base interactions energy: -32.581 where: short stacking energy: -25.159 Base-Backbone interact. energy: 0.642 local terms energy: -48.714164 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -10.754 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -83.164597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.164597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.164597 (E_RNA) where: Base-Base interactions energy: -33.298 where: short stacking energy: -11.529 Base-Backbone interact. energy: -0.093 local terms energy: -49.773231 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -11.673 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: 26 Temperature: 0.900000 Total energy: -221.937552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.937552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.937552 (E_RNA) where: Base-Base interactions energy: -146.545 where: short stacking energy: -54.259 Base-Backbone interact. energy: -0.039 local terms energy: -75.353652 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -209.561280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.561280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.561280 (E_RNA) where: Base-Base interactions energy: -130.208 where: short stacking energy: -67.644 Base-Backbone interact. energy: -0.011 local terms energy: -79.341987 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -12.217 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: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -198.307801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.307801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.307801 (E_RNA) where: Base-Base interactions energy: -129.261 where: short stacking energy: -57.822 Base-Backbone interact. energy: -0.375 local terms energy: -68.671154 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -195.311663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.311663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.311663 (E_RNA) where: Base-Base interactions energy: -126.991 where: short stacking energy: -42.561 Base-Backbone interact. energy: -1.058 local terms energy: -67.262408 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -174.443117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.443117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.443117 (E_RNA) where: Base-Base interactions energy: -108.551 where: short stacking energy: -40.195 Base-Backbone interact. energy: -0.202 local terms energy: -65.690620 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -13.693 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: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -180.300792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.300792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.300792 (E_RNA) where: Base-Base interactions energy: -118.917 where: short stacking energy: -60.517 Base-Backbone interact. energy: -0.294 local terms energy: -61.089832 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -7.633 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -94.311025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.311025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.311025 (E_RNA) where: Base-Base interactions energy: -43.505 where: short stacking energy: -23.788 Base-Backbone interact. energy: -0.546 local terms energy: -50.259666 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -73.226298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.226298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.226298 (E_RNA) where: Base-Base interactions energy: -20.816 where: short stacking energy: -17.672 Base-Backbone interact. energy: 0.436 local terms energy: -52.846533 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -82.460568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.460568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.460568 (E_RNA) where: Base-Base interactions energy: -34.926 where: short stacking energy: -21.259 Base-Backbone interact. energy: -0.503 local terms energy: -47.031522 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -1.700 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -73.579093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.579093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.579093 (E_RNA) where: Base-Base interactions energy: -23.901 where: short stacking energy: -18.289 Base-Backbone interact. energy: 0.682 local terms energy: -50.359671 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -0.649 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: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -212.291258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.291258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.291258 (E_RNA) where: Base-Base interactions energy: -137.022 where: short stacking energy: -53.150 Base-Backbone interact. energy: -0.941 local terms energy: -74.327988 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -209.218757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.218757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.218757 (E_RNA) where: Base-Base interactions energy: -131.457 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.010 local terms energy: -77.751916 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -18.391 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: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -190.558244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.558244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.558244 (E_RNA) where: Base-Base interactions energy: -118.462 where: short stacking energy: -60.560 Base-Backbone interact. energy: -0.001 local terms energy: -72.095547 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -18.784 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: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -185.070095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.070095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.070095 (E_RNA) where: Base-Base interactions energy: -117.422 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.312 local terms energy: -67.336676 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -12.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -179.432211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.432211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.432211 (E_RNA) where: Base-Base interactions energy: -115.288 where: short stacking energy: -45.525 Base-Backbone interact. energy: -0.086 local terms energy: -64.058385 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -16.105 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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -113.381984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.381984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.381984 (E_RNA) where: Base-Base interactions energy: -64.203 where: short stacking energy: -35.632 Base-Backbone interact. energy: -0.237 local terms energy: -48.942483 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -79.384209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.384209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.384209 (E_RNA) where: Base-Base interactions energy: -25.773 where: short stacking energy: -15.723 Base-Backbone interact. energy: -0.458 local terms energy: -53.153491 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -78.732518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.732518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.732518 (E_RNA) where: Base-Base interactions energy: -25.995 where: short stacking energy: -25.995 Base-Backbone interact. energy: -0.120 local terms energy: -52.617332 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -108.717022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.717022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.717022 (E_RNA) where: Base-Base interactions energy: -55.553 where: short stacking energy: -20.823 Base-Backbone interact. energy: -0.653 local terms energy: -52.511244 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -70.398051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.398051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.398051 (E_RNA) where: Base-Base interactions energy: -29.988 where: short stacking energy: -14.081 Base-Backbone interact. energy: -0.510 local terms energy: -39.899999 where: bonds (distance) C4'-P energy: -5.864 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: 1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -216.128418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128418 (E_RNA) where: Base-Base interactions energy: -143.275 where: short stacking energy: -58.900 Base-Backbone interact. energy: -0.731 local terms energy: -72.122806 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -209.412725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.412725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.412725 (E_RNA) where: Base-Base interactions energy: -128.884 where: short stacking energy: -63.018 Base-Backbone interact. energy: -2.347 local terms energy: -78.181466 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -21.609 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -194.330740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.330740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.330740 (E_RNA) where: Base-Base interactions energy: -123.778 where: short stacking energy: -54.464 Base-Backbone interact. energy: -0.005 local terms energy: -70.548541 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -190.561155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.561155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.561155 (E_RNA) where: Base-Base interactions energy: -126.260 where: short stacking energy: -53.393 Base-Backbone interact. energy: 0.102 local terms energy: -64.403157 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -10.219 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -172.467617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.467617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.467617 (E_RNA) where: Base-Base interactions energy: -101.622 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.009 local terms energy: -70.835894 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -84.065877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.065877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.065877 (E_RNA) where: Base-Base interactions energy: -30.105 where: short stacking energy: -30.105 Base-Backbone interact. energy: -0.058 local terms energy: -53.902873 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -6.826 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -6.745 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: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -86.995237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.995237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.995237 (E_RNA) where: Base-Base interactions energy: -38.690 where: short stacking energy: -21.076 Base-Backbone interact. energy: -0.642 local terms energy: -47.662719 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -3.267 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: 28 Temperature: 1.250000 Total energy: -93.524221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.524221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.524221 (E_RNA) where: Base-Base interactions energy: -44.295 where: short stacking energy: -26.849 Base-Backbone interact. energy: -0.036 local terms energy: -49.193664 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -3.750 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -93.321728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.321728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.321728 (E_RNA) where: Base-Base interactions energy: -50.113 where: short stacking energy: -20.911 Base-Backbone interact. energy: -0.389 local terms energy: -42.820334 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -6.541 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -91.103568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.103568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.103568 (E_RNA) where: Base-Base interactions energy: -41.300 where: short stacking energy: -24.515 Base-Backbone interact. energy: -0.114 local terms energy: -49.689752 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -217.260908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.260908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.260908 (E_RNA) where: Base-Base interactions energy: -138.351 where: short stacking energy: -61.482 Base-Backbone interact. energy: -0.000 local terms energy: -78.908973 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -206.506707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.506707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.506707 (E_RNA) where: Base-Base interactions energy: -124.303 where: short stacking energy: -61.756 Base-Backbone interact. energy: 0.369 local terms energy: -82.571893 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -13.160 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -176.570613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.570613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.570613 (E_RNA) where: Base-Base interactions energy: -115.730 where: short stacking energy: -48.031 Base-Backbone interact. energy: -0.099 local terms energy: -60.741531 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -177.406349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.406349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.406349 (E_RNA) where: Base-Base interactions energy: -110.032 where: short stacking energy: -48.516 Base-Backbone interact. energy: -0.001 local terms energy: -67.373065 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -16.384 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: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -173.549230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.549230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.549230 (E_RNA) where: Base-Base interactions energy: -110.238 where: short stacking energy: -52.054 Base-Backbone interact. energy: 0.109 local terms energy: -63.420559 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -13.083 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: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -120.614972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.614972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.614972 (E_RNA) where: Base-Base interactions energy: -65.843 where: short stacking energy: -34.171 Base-Backbone interact. energy: -0.231 local terms energy: -54.541653 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -82.536989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.536989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.536989 (E_RNA) where: Base-Base interactions energy: -27.126 where: short stacking energy: -24.489 Base-Backbone interact. energy: -0.095 local terms energy: -55.315657 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -75.368548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.368548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.368548 (E_RNA) where: Base-Base interactions energy: -23.917 where: short stacking energy: -17.193 Base-Backbone interact. energy: 0.234 local terms energy: -51.685987 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -10.327 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -96.711042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.711042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.711042 (E_RNA) where: Base-Base interactions energy: -52.902 where: short stacking energy: -21.436 Base-Backbone interact. energy: -0.226 local terms energy: -43.583067 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -68.807399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.807399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.807399 (E_RNA) where: Base-Base interactions energy: -28.171 where: short stacking energy: -27.569 Base-Backbone interact. energy: -0.088 local terms energy: -40.548557 where: bonds (distance) C4'-P energy: -6.460 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -9.062 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -212.444636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.444636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.444636 (E_RNA) where: Base-Base interactions energy: -139.166 where: short stacking energy: -58.733 Base-Backbone interact. energy: -0.611 local terms energy: -72.668035 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -198.822451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.822451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.822451 (E_RNA) where: Base-Base interactions energy: -128.621 where: short stacking energy: -49.314 Base-Backbone interact. energy: -0.676 local terms energy: -69.525484 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -178.951330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.951330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.951330 (E_RNA) where: Base-Base interactions energy: -110.334 where: short stacking energy: -50.144 Base-Backbone interact. energy: -0.169 local terms energy: -68.447965 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -9.286 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -162.731223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.731223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.731223 (E_RNA) where: Base-Base interactions energy: -100.318 where: short stacking energy: -48.724 Base-Backbone interact. energy: -0.013 local terms energy: -62.399476 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -159.713586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.713586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.713586 (E_RNA) where: Base-Base interactions energy: -102.696 where: short stacking energy: -46.728 Base-Backbone interact. energy: -0.175 local terms energy: -56.842880 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -10.155 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: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -155.947123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.947123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.947123 (E_RNA) where: Base-Base interactions energy: -93.598 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.169 local terms energy: -62.179629 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -83.740490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.740490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.740490 (E_RNA) where: Base-Base interactions energy: -30.249 where: short stacking energy: -25.567 Base-Backbone interact. energy: 0.139 local terms energy: -53.631153 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -9.325 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -78.041598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.041598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.041598 (E_RNA) where: Base-Base interactions energy: -26.106 where: short stacking energy: -17.006 Base-Backbone interact. energy: -0.766 local terms energy: -51.168925 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -69.268109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.268109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.268109 (E_RNA) where: Base-Base interactions energy: -31.884 where: short stacking energy: -29.405 Base-Backbone interact. energy: -0.307 local terms energy: -37.076936 where: bonds (distance) C4'-P energy: -7.295 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: 0.456 tors. eta vs tors. theta energy: -5.026 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -87.768484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.768484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.768484 (E_RNA) where: Base-Base interactions energy: -35.971 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.199 local terms energy: -51.599003 where: bonds (distance) C4'-P energy: -8.523 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -214.960908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.960908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.960908 (E_RNA) where: Base-Base interactions energy: -144.062 where: short stacking energy: -63.812 Base-Backbone interact. energy: -0.022 local terms energy: -70.877508 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -196.844793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.844793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.844793 (E_RNA) where: Base-Base interactions energy: -125.587 where: short stacking energy: -58.881 Base-Backbone interact. energy: -0.205 local terms energy: -71.052306 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -18.683 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: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -178.633947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.633947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.633947 (E_RNA) where: Base-Base interactions energy: -108.667 where: short stacking energy: -48.468 Base-Backbone interact. energy: -0.025 local terms energy: -69.941044 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -17.182 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: 31 Temperature: 1.050000 Total energy: -170.065751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.065751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.065751 (E_RNA) where: Base-Base interactions energy: -103.481 where: short stacking energy: -59.665 Base-Backbone interact. energy: 0.592 local terms energy: -67.176093 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -146.562917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.562917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.562917 (E_RNA) where: Base-Base interactions energy: -91.946 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.131 local terms energy: -54.485978 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -161.854926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.854926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.854926 (E_RNA) where: Base-Base interactions energy: -100.935 where: short stacking energy: -45.651 Base-Backbone interact. energy: -0.181 local terms energy: -60.738742 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -78.783756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.783756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.783756 (E_RNA) where: Base-Base interactions energy: -23.901 where: short stacking energy: -23.901 Base-Backbone interact. energy: -0.020 local terms energy: -54.862320 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -9.942 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -93.315224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.315224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.315224 (E_RNA) where: Base-Base interactions energy: -43.214 where: short stacking energy: -25.449 Base-Backbone interact. energy: -0.356 local terms energy: -49.745146 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -6.151 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: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -78.120426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.120426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.120426 (E_RNA) where: Base-Base interactions energy: -36.652 where: short stacking energy: -20.772 Base-Backbone interact. energy: -0.254 local terms energy: -41.213964 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -5.129 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: 3.518 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: 31 Temperature: 1.350000 Total energy: -75.470013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.470013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.470013 (E_RNA) where: Base-Base interactions energy: -26.654 where: short stacking energy: -28.154 Base-Backbone interact. energy: -1.180 local terms energy: -47.635834 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -8.412 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -212.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.051929 (E_RNA) where: Base-Base interactions energy: -141.790 where: short stacking energy: -58.202 Base-Backbone interact. energy: -0.006 local terms energy: -70.256506 where: bonds (distance) C4'-P energy: -9.360 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -21.305 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: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -198.264728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.264728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.264728 (E_RNA) where: Base-Base interactions energy: -126.860 where: short stacking energy: -61.862 Base-Backbone interact. energy: -0.018 local terms energy: -71.387219 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -169.342274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.342274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.342274 (E_RNA) where: Base-Base interactions energy: -94.549 where: short stacking energy: -45.746 Base-Backbone interact. energy: 0.936 local terms energy: -75.729476 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -10.858 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -187.889809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.889809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.889809 (E_RNA) where: Base-Base interactions energy: -116.460 where: short stacking energy: -51.675 Base-Backbone interact. energy: -1.210 local terms energy: -70.219647 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -11.493 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -158.890401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.890401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.890401 (E_RNA) where: Base-Base interactions energy: -104.064 where: short stacking energy: -43.447 Base-Backbone interact. energy: -0.194 local terms energy: -54.631735 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -110.235390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.235390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.235390 (E_RNA) where: Base-Base interactions energy: -71.352 where: short stacking energy: -25.731 Base-Backbone interact. energy: -2.333 local terms energy: -36.549722 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: 1.122 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: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -98.304016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.304016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.304016 (E_RNA) where: Base-Base interactions energy: -41.851 where: short stacking energy: -23.896 Base-Backbone interact. energy: -0.014 local terms energy: -56.439937 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -81.920643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.920643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.920643 (E_RNA) where: Base-Base interactions energy: -24.042 where: short stacking energy: -24.042 Base-Backbone interact. energy: -0.102 local terms energy: -57.776205 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -76.604630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.604630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.604630 (E_RNA) where: Base-Base interactions energy: -29.957 where: short stacking energy: -15.038 Base-Backbone interact. energy: 0.809 local terms energy: -47.455946 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -9.406 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -9.790 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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -71.530665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.530665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.530665 (E_RNA) where: Base-Base interactions energy: -21.974 where: short stacking energy: -19.709 Base-Backbone interact. energy: -2.228 local terms energy: -47.328972 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -212.263927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.263927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.263927 (E_RNA) where: Base-Base interactions energy: -137.347 where: short stacking energy: -60.644 Base-Backbone interact. energy: -0.003 local terms energy: -74.914493 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -207.358828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.358828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.358828 (E_RNA) where: Base-Base interactions energy: -133.219 where: short stacking energy: -63.938 Base-Backbone interact. energy: -0.017 local terms energy: -74.122689 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -184.594148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.594148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.594148 (E_RNA) where: Base-Base interactions energy: -108.248 where: short stacking energy: -49.515 Base-Backbone interact. energy: -0.004 local terms energy: -76.342302 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -15.600 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: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -185.336422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.336422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.336422 (E_RNA) where: Base-Base interactions energy: -118.584 where: short stacking energy: -61.866 Base-Backbone interact. energy: -0.001 local terms energy: -66.750796 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -18.449 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -170.581639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.581639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.581639 (E_RNA) where: Base-Base interactions energy: -115.713 where: short stacking energy: -41.185 Base-Backbone interact. energy: -0.045 local terms energy: -54.822855 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -94.815607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.815607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.815607 (E_RNA) where: Base-Base interactions energy: -49.052 where: short stacking energy: -26.573 Base-Backbone interact. energy: -0.742 local terms energy: -45.021380 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -5.771 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -76.214289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.214289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.214289 (E_RNA) where: Base-Base interactions energy: -28.018 where: short stacking energy: -17.926 Base-Backbone interact. energy: -0.338 local terms energy: -47.858640 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: 0.797 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -75.859267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.859267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.859267 (E_RNA) where: Base-Base interactions energy: -28.694 where: short stacking energy: -28.674 Base-Backbone interact. energy: -0.125 local terms energy: -47.039643 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -73.434188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.434188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.434188 (E_RNA) where: Base-Base interactions energy: -31.520 where: short stacking energy: -16.128 Base-Backbone interact. energy: 0.470 local terms energy: -42.383878 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -80.827199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.827199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.827199 (E_RNA) where: Base-Base interactions energy: -29.040 where: short stacking energy: -22.109 Base-Backbone interact. energy: 1.648 local terms energy: -53.435343 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -9.455 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: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -209.879741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.879741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.879741 (E_RNA) where: Base-Base interactions energy: -135.278 where: short stacking energy: -67.138 Base-Backbone interact. energy: -0.028 local terms energy: -74.573699 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -17.146 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -212.399038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.399038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.399038 (E_RNA) where: Base-Base interactions energy: -133.486 where: short stacking energy: -60.448 Base-Backbone interact. energy: -0.000 local terms energy: -78.913175 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -21.275 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -182.110042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.110042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.110042 (E_RNA) where: Base-Base interactions energy: -114.461 where: short stacking energy: -59.434 Base-Backbone interact. energy: -0.008 local terms energy: -67.640781 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -188.796163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.796163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.796163 (E_RNA) where: Base-Base interactions energy: -118.927 where: short stacking energy: -54.554 Base-Backbone interact. energy: -0.017 local terms energy: -69.851891 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -179.109154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.109154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.109154 (E_RNA) where: Base-Base interactions energy: -114.514 where: short stacking energy: -51.328 Base-Backbone interact. energy: -0.092 local terms energy: -64.503281 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -11.484 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -110.867909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.867909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.867909 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -25.016 Base-Backbone interact. energy: -0.692 local terms energy: -64.789980 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -102.124468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.124468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.124468 (E_RNA) where: Base-Base interactions energy: -51.229 where: short stacking energy: -27.142 Base-Backbone interact. energy: 0.002 local terms energy: -50.897263 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -81.356598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.356598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.356598 (E_RNA) where: Base-Base interactions energy: -30.230 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.009 local terms energy: -51.117499 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -9.471 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -76.288391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.288391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.288391 (E_RNA) where: Base-Base interactions energy: -27.344 where: short stacking energy: -22.523 Base-Backbone interact. energy: -0.013 local terms energy: -48.931045 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -8.698 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -3.758 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: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -69.115706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.115706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.115706 (E_RNA) where: Base-Base interactions energy: -22.177 where: short stacking energy: -22.877 Base-Backbone interact. energy: -0.299 local terms energy: -46.638949 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -6.839 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: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -203.554859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.554859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.554859 (E_RNA) where: Base-Base interactions energy: -124.969 where: short stacking energy: -62.299 Base-Backbone interact. energy: -0.001 local terms energy: -78.584474 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -18.208 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -212.945616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.945616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.945616 (E_RNA) where: Base-Base interactions energy: -140.954 where: short stacking energy: -52.548 Base-Backbone interact. energy: -0.008 local terms energy: -71.984240 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -175.998758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.998758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.998758 (E_RNA) where: Base-Base interactions energy: -111.404 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.614 local terms energy: -63.981586 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -193.928445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.928445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.928445 (E_RNA) where: Base-Base interactions energy: -126.912 where: short stacking energy: -50.299 Base-Backbone interact. energy: -0.580 local terms energy: -66.436533 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -174.181765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.181765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.181765 (E_RNA) where: Base-Base interactions energy: -116.828 where: short stacking energy: -33.012 Base-Backbone interact. energy: -1.082 local terms energy: -56.271971 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -87.552685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.552685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.552685 (E_RNA) where: Base-Base interactions energy: -33.967 where: short stacking energy: -33.860 Base-Backbone interact. energy: -0.098 local terms energy: -53.487949 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -86.469534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.469534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.469534 (E_RNA) where: Base-Base interactions energy: -21.593 where: short stacking energy: -21.593 Base-Backbone interact. energy: -0.004 local terms energy: -64.872385 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -89.399366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.399366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.399366 (E_RNA) where: Base-Base interactions energy: -32.904 where: short stacking energy: -32.904 Base-Backbone interact. energy: 0.192 local terms energy: -56.687606 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -3.222 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -76.782260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.782260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.782260 (E_RNA) where: Base-Base interactions energy: -27.394 where: short stacking energy: -20.825 Base-Backbone interact. energy: -0.050 local terms energy: -49.338389 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -6.100 flat angles P-C4'-P energy: -11.338 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -80.930052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.930052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.930052 (E_RNA) where: Base-Base interactions energy: -26.890 where: short stacking energy: -19.419 Base-Backbone interact. energy: -0.657 local terms energy: -53.383718 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -3.017 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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -211.462863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.462863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.462863 (E_RNA) where: Base-Base interactions energy: -137.685 where: short stacking energy: -48.217 Base-Backbone interact. energy: -0.155 local terms energy: -73.622804 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -195.474199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.474199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.474199 (E_RNA) where: Base-Base interactions energy: -121.920 where: short stacking energy: -49.667 Base-Backbone interact. energy: -0.005 local terms energy: -73.549190 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -180.356519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.356519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.356519 (E_RNA) where: Base-Base interactions energy: -115.750 where: short stacking energy: -53.025 Base-Backbone interact. energy: -0.329 local terms energy: -64.276810 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -14.952 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: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -166.462180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.462180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.462180 (E_RNA) where: Base-Base interactions energy: -105.290 where: short stacking energy: -52.311 Base-Backbone interact. energy: -0.007 local terms energy: -61.165965 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -171.657412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.657412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.657412 (E_RNA) where: Base-Base interactions energy: -119.023 where: short stacking energy: -41.719 Base-Backbone interact. energy: 1.710 local terms energy: -54.344341 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -8.870 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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -91.190863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.190863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.190863 (E_RNA) where: Base-Base interactions energy: -42.226 where: short stacking energy: -19.425 Base-Backbone interact. energy: -0.181 local terms energy: -48.784503 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -1.227 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: 36 Temperature: 1.200000 Total energy: -89.991542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.991542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.991542 (E_RNA) where: Base-Base interactions energy: -26.020 where: short stacking energy: -26.020 Base-Backbone interact. energy: -0.004 local terms energy: -63.967259 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -79.795082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.795082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.795082 (E_RNA) where: Base-Base interactions energy: -28.659 where: short stacking energy: -26.608 Base-Backbone interact. energy: -0.102 local terms energy: -51.034230 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -7.582 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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -71.183597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.183597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.183597 (E_RNA) where: Base-Base interactions energy: -19.525 where: short stacking energy: -18.996 Base-Backbone interact. energy: 0.008 local terms energy: -51.667024 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -10.769 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -0.309 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: 36 Temperature: 1.350000 Total energy: -80.978878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.978878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.978878 (E_RNA) where: Base-Base interactions energy: -37.597 where: short stacking energy: -16.203 Base-Backbone interact. energy: -0.461 local terms energy: -42.921069 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -6.013 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: 2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -207.324772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.324772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.324772 (E_RNA) where: Base-Base interactions energy: -140.888 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.087 local terms energy: -66.349692 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -192.280699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.280699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.280699 (E_RNA) where: Base-Base interactions energy: -131.958 where: short stacking energy: -39.279 Base-Backbone interact. energy: -0.084 local terms energy: -60.239144 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -182.039057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.039057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.039057 (E_RNA) where: Base-Base interactions energy: -116.892 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.434 local terms energy: -64.712142 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -10.910 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: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -170.066367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.066367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.066367 (E_RNA) where: Base-Base interactions energy: -114.357 where: short stacking energy: -55.532 Base-Backbone interact. energy: -0.101 local terms energy: -55.608587 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -10.712 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -174.693370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.693370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.693370 (E_RNA) where: Base-Base interactions energy: -112.024 where: short stacking energy: -45.117 Base-Backbone interact. energy: -0.390 local terms energy: -62.278440 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -88.845584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.845584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.845584 (E_RNA) where: Base-Base interactions energy: -39.907 where: short stacking energy: -22.223 Base-Backbone interact. energy: -0.185 local terms energy: -48.753739 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -89.261488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.261488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.261488 (E_RNA) where: Base-Base interactions energy: -36.192 where: short stacking energy: -25.855 Base-Backbone interact. energy: 1.317 local terms energy: -54.386909 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -10.217 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -87.231404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.231404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.231404 (E_RNA) where: Base-Base interactions energy: -32.801 where: short stacking energy: -20.088 Base-Backbone interact. energy: -0.149 local terms energy: -54.280641 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -74.646142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.646142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.646142 (E_RNA) where: Base-Base interactions energy: -25.428 where: short stacking energy: -18.966 Base-Backbone interact. energy: 1.353 local terms energy: -50.571133 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: 0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -71.911115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.911115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.911115 (E_RNA) where: Base-Base interactions energy: -26.062 where: short stacking energy: -26.062 Base-Backbone interact. energy: -0.058 local terms energy: -45.790543 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -211.121679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.121679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.121679 (E_RNA) where: Base-Base interactions energy: -137.244 where: short stacking energy: -51.861 Base-Backbone interact. energy: -0.003 local terms energy: -73.874070 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -16.396 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: 38 Temperature: 0.950000 Total energy: -203.519949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.519949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.519949 (E_RNA) where: Base-Base interactions energy: -131.909 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.088 local terms energy: -71.522955 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -174.834617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.834617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.834617 (E_RNA) where: Base-Base interactions energy: -108.207 where: short stacking energy: -61.349 Base-Backbone interact. energy: -0.152 local terms energy: -66.475548 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -177.778216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.778216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.778216 (E_RNA) where: Base-Base interactions energy: -120.047 where: short stacking energy: -49.603 Base-Backbone interact. energy: -0.304 local terms energy: -57.427454 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -173.651348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.651348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.651348 (E_RNA) where: Base-Base interactions energy: -107.778 where: short stacking energy: -58.362 Base-Backbone interact. energy: -0.115 local terms energy: -65.758389 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -125.378876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.378876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.378876 (E_RNA) where: Base-Base interactions energy: -72.129 where: short stacking energy: -35.494 Base-Backbone interact. energy: -0.199 local terms energy: -53.051340 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -82.973857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.973857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.973857 (E_RNA) where: Base-Base interactions energy: -29.831 where: short stacking energy: -28.932 Base-Backbone interact. energy: -0.047 local terms energy: -53.096125 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -1.796 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -88.532634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.532634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.532634 (E_RNA) where: Base-Base interactions energy: -27.278 where: short stacking energy: -21.762 Base-Backbone interact. energy: -0.067 local terms energy: -61.187373 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -10.172 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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -76.600783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.600783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.600783 (E_RNA) where: Base-Base interactions energy: -30.117 where: short stacking energy: -28.314 Base-Backbone interact. energy: -0.206 local terms energy: -46.278011 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -65.115617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.115617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.115617 (E_RNA) where: Base-Base interactions energy: -21.910 where: short stacking energy: -17.173 Base-Backbone interact. energy: -0.632 local terms energy: -42.573436 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -4.772 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: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -201.983450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.983450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.983450 (E_RNA) where: Base-Base interactions energy: -135.278 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.041 local terms energy: -66.664449 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -194.848989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.848989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.848989 (E_RNA) where: Base-Base interactions energy: -127.000 where: short stacking energy: -52.215 Base-Backbone interact. energy: 1.383 local terms energy: -69.232185 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -212.390854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.390854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.390854 (E_RNA) where: Base-Base interactions energy: -135.047 where: short stacking energy: -59.383 Base-Backbone interact. energy: -0.564 local terms energy: -76.779757 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -172.657270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.657270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.657270 (E_RNA) where: Base-Base interactions energy: -108.313 where: short stacking energy: -45.733 Base-Backbone interact. energy: -0.085 local terms energy: -64.259977 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -155.665077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.665077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.665077 (E_RNA) where: Base-Base interactions energy: -93.580 where: short stacking energy: -32.449 Base-Backbone interact. energy: -0.586 local terms energy: -61.499635 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -82.786033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.786033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.786033 (E_RNA) where: Base-Base interactions energy: -30.916 where: short stacking energy: -30.916 Base-Backbone interact. energy: -0.134 local terms energy: -51.736053 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -117.098797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.098797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.098797 (E_RNA) where: Base-Base interactions energy: -67.649 where: short stacking energy: -27.269 Base-Backbone interact. energy: 2.908 local terms energy: -52.357955 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -74.583928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.583928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.583928 (E_RNA) where: Base-Base interactions energy: -23.213 where: short stacking energy: -16.074 Base-Backbone interact. energy: -0.975 local terms energy: -50.395956 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: 1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -71.631221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.631221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.631221 (E_RNA) where: Base-Base interactions energy: -18.240 where: short stacking energy: -18.240 Base-Backbone interact. energy: -0.105 local terms energy: -53.285813 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -69.091578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.091578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.091578 (E_RNA) where: Base-Base interactions energy: -19.951 where: short stacking energy: -19.373 Base-Backbone interact. energy: -0.113 local terms energy: -49.028186 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -3.336 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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -217.538227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.538227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.538227 (E_RNA) where: Base-Base interactions energy: -139.012 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.001 local terms energy: -78.524917 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -190.479911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.479911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.479911 (E_RNA) where: Base-Base interactions energy: -122.643 where: short stacking energy: -43.757 Base-Backbone interact. energy: -0.120 local terms energy: -67.716945 where: bonds (distance) C4'-P energy: -10.200 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -197.117960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.117960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.117960 (E_RNA) where: Base-Base interactions energy: -134.080 where: short stacking energy: -55.483 Base-Backbone interact. energy: -0.767 local terms energy: -62.270340 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -170.665373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.665373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.665373 (E_RNA) where: Base-Base interactions energy: -105.756 where: short stacking energy: -50.011 Base-Backbone interact. energy: -0.276 local terms energy: -64.633320 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -165.444270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.444270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.444270 (E_RNA) where: Base-Base interactions energy: -98.743 where: short stacking energy: -50.261 Base-Backbone interact. energy: -0.089 local terms energy: -66.612331 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -16.965 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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -94.557301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.557301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.557301 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -26.012 Base-Backbone interact. energy: -0.107 local terms energy: -50.191148 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -3.224 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -85.140344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.140344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.140344 (E_RNA) where: Base-Base interactions energy: -34.499 where: short stacking energy: -21.259 Base-Backbone interact. energy: 0.179 local terms energy: -50.820292 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: 1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -77.396810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.396810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.396810 (E_RNA) where: Base-Base interactions energy: -31.633 where: short stacking energy: -21.503 Base-Backbone interact. energy: -0.220 local terms energy: -45.543120 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -74.034605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.034605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.034605 (E_RNA) where: Base-Base interactions energy: -24.401 where: short stacking energy: -20.740 Base-Backbone interact. energy: -0.224 local terms energy: -49.409556 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -75.018918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.018918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.018918 (E_RNA) where: Base-Base interactions energy: -34.601 where: short stacking energy: -24.519 Base-Backbone interact. energy: -0.139 local terms energy: -40.279319 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -6.587 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -213.374764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.374764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.374764 (E_RNA) where: Base-Base interactions energy: -138.791 where: short stacking energy: -62.171 Base-Backbone interact. energy: -0.482 local terms energy: -74.101645 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -191.308056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.308056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.308056 (E_RNA) where: Base-Base interactions energy: -122.530 where: short stacking energy: -51.390 Base-Backbone interact. energy: -0.163 local terms energy: -68.614627 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -15.551 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: 41 Temperature: 1.000000 Total energy: -195.450142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.450142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.450142 (E_RNA) where: Base-Base interactions energy: -123.423 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.004 local terms energy: -72.023033 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -185.305486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.305486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.305486 (E_RNA) where: Base-Base interactions energy: -117.037 where: short stacking energy: -60.070 Base-Backbone interact. energy: -0.003 local terms energy: -68.265615 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -17.581 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: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -166.116209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.116209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.116209 (E_RNA) where: Base-Base interactions energy: -101.026 where: short stacking energy: -45.172 Base-Backbone interact. energy: -0.020 local terms energy: -65.069731 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -99.569893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.569893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.569893 (E_RNA) where: Base-Base interactions energy: -39.325 where: short stacking energy: -31.193 Base-Backbone interact. energy: -0.098 local terms energy: -60.146127 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -6.747 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -88.304678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.304678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.304678 (E_RNA) where: Base-Base interactions energy: -34.030 where: short stacking energy: -23.779 Base-Backbone interact. energy: -0.263 local terms energy: -54.011637 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -3.436 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -74.480939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.480939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.480939 (E_RNA) where: Base-Base interactions energy: -31.520 where: short stacking energy: -22.082 Base-Backbone interact. energy: 0.336 local terms energy: -43.297575 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -9.407 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -73.963001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.963001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.963001 (E_RNA) where: Base-Base interactions energy: -26.192 where: short stacking energy: -26.192 Base-Backbone interact. energy: -0.230 local terms energy: -47.541863 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -7.266 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: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -66.914889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.914889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.914889 (E_RNA) where: Base-Base interactions energy: -23.463 where: short stacking energy: -13.823 Base-Backbone interact. energy: -0.150 local terms energy: -43.302087 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -5.669 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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -181.723598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.723598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.723598 (E_RNA) where: Base-Base interactions energy: -113.709 where: short stacking energy: -43.749 Base-Backbone interact. energy: -0.357 local terms energy: -67.657874 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -216.190081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.190081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.190081 (E_RNA) where: Base-Base interactions energy: -139.431 where: short stacking energy: -59.418 Base-Backbone interact. energy: -0.001 local terms energy: -76.758019 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -20.359 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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -184.881692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.881692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.881692 (E_RNA) where: Base-Base interactions energy: -124.486 where: short stacking energy: -56.192 Base-Backbone interact. energy: -0.124 local terms energy: -60.271917 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -18.552 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -185.260476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.260476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.260476 (E_RNA) where: Base-Base interactions energy: -123.413 where: short stacking energy: -46.744 Base-Backbone interact. energy: -0.829 local terms energy: -61.018082 where: bonds (distance) C4'-P energy: -7.805 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -146.655569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.655569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.655569 (E_RNA) where: Base-Base interactions energy: -91.226 where: short stacking energy: -35.758 Base-Backbone interact. energy: -0.456 local terms energy: -54.973611 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -93.445117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.445117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.445117 (E_RNA) where: Base-Base interactions energy: -34.183 where: short stacking energy: -33.994 Base-Backbone interact. energy: -0.012 local terms energy: -59.249673 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -82.977837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.977837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.977837 (E_RNA) where: Base-Base interactions energy: -33.341 where: short stacking energy: -25.616 Base-Backbone interact. energy: 1.786 local terms energy: -51.423295 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -77.204320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.204320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.204320 (E_RNA) where: Base-Base interactions energy: -33.543 where: short stacking energy: -27.968 Base-Backbone interact. energy: -0.235 local terms energy: -43.426047 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -2.400 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -80.321699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.321699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.321699 (E_RNA) where: Base-Base interactions energy: -27.908 where: short stacking energy: -27.185 Base-Backbone interact. energy: 2.269 local terms energy: -54.683171 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -70.735444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.735444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.735444 (E_RNA) where: Base-Base interactions energy: -20.683 where: short stacking energy: -18.338 Base-Backbone interact. energy: -0.215 local terms energy: -49.837917 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -6.583 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -181.992398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.992398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.992398 (E_RNA) where: Base-Base interactions energy: -111.967 where: short stacking energy: -50.348 Base-Backbone interact. energy: -0.005 local terms energy: -70.020670 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -199.568657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.568657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.568657 (E_RNA) where: Base-Base interactions energy: -122.237 where: short stacking energy: -56.338 Base-Backbone interact. energy: -0.461 local terms energy: -76.871021 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -201.664959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.664959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.664959 (E_RNA) where: Base-Base interactions energy: -131.745 where: short stacking energy: -53.662 Base-Backbone interact. energy: -0.008 local terms energy: -69.912791 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -160.096172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.096172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.096172 (E_RNA) where: Base-Base interactions energy: -99.703 where: short stacking energy: -50.421 Base-Backbone interact. energy: -0.030 local terms energy: -60.362632 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -10.341 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -185.429560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.429560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.429560 (E_RNA) where: Base-Base interactions energy: -114.687 where: short stacking energy: -55.184 Base-Backbone interact. energy: -0.081 local terms energy: -70.662493 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -18.204 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -91.417067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.417067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.417067 (E_RNA) where: Base-Base interactions energy: -34.528 where: short stacking energy: -24.273 Base-Backbone interact. energy: -0.579 local terms energy: -56.310577 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -85.237844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.237844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.237844 (E_RNA) where: Base-Base interactions energy: -33.213 where: short stacking energy: -33.213 Base-Backbone interact. energy: -0.073 local terms energy: -51.951880 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -4.982 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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -86.554033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.554033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.554033 (E_RNA) where: Base-Base interactions energy: -35.241 where: short stacking energy: -24.893 Base-Backbone interact. energy: -0.128 local terms energy: -51.184960 where: bonds (distance) C4'-P energy: -8.233 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -84.836690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.836690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.836690 (E_RNA) where: Base-Base interactions energy: -33.372 where: short stacking energy: -24.065 Base-Backbone interact. energy: -0.322 local terms energy: -51.142087 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -7.477 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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -71.841579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.841579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.841579 (E_RNA) where: Base-Base interactions energy: -25.146 where: short stacking energy: -17.982 Base-Backbone interact. energy: -0.631 local terms energy: -46.064953 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: 2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -210.825212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.825212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.825212 (E_RNA) where: Base-Base interactions energy: -147.063 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.399 local terms energy: -63.363361 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -202.002150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.002150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.002150 (E_RNA) where: Base-Base interactions energy: -127.616 where: short stacking energy: -63.504 Base-Backbone interact. energy: -0.020 local terms energy: -74.366963 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -18.713 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: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -192.106984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.106984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.106984 (E_RNA) where: Base-Base interactions energy: -123.587 where: short stacking energy: -57.041 Base-Backbone interact. energy: -0.115 local terms energy: -68.404667 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -158.678375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.678375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.678375 (E_RNA) where: Base-Base interactions energy: -91.715 where: short stacking energy: -40.211 Base-Backbone interact. energy: -1.426 local terms energy: -65.537121 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -174.721323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.721323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.721323 (E_RNA) where: Base-Base interactions energy: -115.280 where: short stacking energy: -48.955 Base-Backbone interact. energy: 0.576 local terms energy: -60.017127 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -13.141 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -96.317137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.317137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.317137 (E_RNA) where: Base-Base interactions energy: -40.290 where: short stacking energy: -16.352 Base-Backbone interact. energy: -0.241 local terms energy: -55.786083 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -79.731763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.731763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.731763 (E_RNA) where: Base-Base interactions energy: -29.525 where: short stacking energy: -28.574 Base-Backbone interact. energy: -0.221 local terms energy: -49.986362 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -3.186 tors. eta vs tors. theta energy: -5.740 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: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -82.242936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.242936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.242936 (E_RNA) where: Base-Base interactions energy: -29.065 where: short stacking energy: -16.854 Base-Backbone interact. energy: -1.351 local terms energy: -51.827377 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -8.173 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -91.804328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.804328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.804328 (E_RNA) where: Base-Base interactions energy: -41.515 where: short stacking energy: -21.250 Base-Backbone interact. energy: -1.294 local terms energy: -48.995514 where: bonds (distance) C4'-P energy: -7.731 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -71.939148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.939148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.939148 (E_RNA) where: Base-Base interactions energy: -30.633 where: short stacking energy: -10.827 Base-Backbone interact. energy: -0.210 local terms energy: -41.096279 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: 2.384 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -217.535502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.535502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.535502 (E_RNA) where: Base-Base interactions energy: -153.101 where: short stacking energy: -61.670 Base-Backbone interact. energy: -0.163 local terms energy: -64.271350 where: bonds (distance) C4'-P energy: -6.941 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -201.679199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.679199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.679199 (E_RNA) where: Base-Base interactions energy: -116.078 where: short stacking energy: -53.360 Base-Backbone interact. energy: -1.330 local terms energy: -84.271701 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -18.881 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: 45 Temperature: 1.000000 Total energy: -203.189648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.189648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.189648 (E_RNA) where: Base-Base interactions energy: -134.250 where: short stacking energy: -54.071 Base-Backbone interact. energy: -0.100 local terms energy: -68.839870 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -175.236179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.236179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.236179 (E_RNA) where: Base-Base interactions energy: -112.866 where: short stacking energy: -45.321 Base-Backbone interact. energy: -0.647 local terms energy: -61.723437 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -186.309423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.309423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.309423 (E_RNA) where: Base-Base interactions energy: -128.022 where: short stacking energy: -41.256 Base-Backbone interact. energy: -0.053 local terms energy: -58.234599 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -12.150 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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -114.125047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.125047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.125047 (E_RNA) where: Base-Base interactions energy: -62.789 where: short stacking energy: -26.787 Base-Backbone interact. energy: -0.358 local terms energy: -50.978244 where: bonds (distance) C4'-P energy: -8.124 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -87.338107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.338107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.338107 (E_RNA) where: Base-Base interactions energy: -33.249 where: short stacking energy: -33.082 Base-Backbone interact. energy: -0.877 local terms energy: -53.211263 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -9.917 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -85.640212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.640212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.640212 (E_RNA) where: Base-Base interactions energy: -33.625 where: short stacking energy: -20.531 Base-Backbone interact. energy: -0.209 local terms energy: -51.806520 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -80.227859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.227859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.227859 (E_RNA) where: Base-Base interactions energy: -26.582 where: short stacking energy: -26.582 Base-Backbone interact. energy: -0.069 local terms energy: -53.577137 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -73.264901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.264901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.264901 (E_RNA) where: Base-Base interactions energy: -32.614 where: short stacking energy: -18.131 Base-Backbone interact. energy: 1.649 local terms energy: -42.300531 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: 0.083 tors. eta vs tors. theta energy: -1.664 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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -196.052815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.052815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.052815 (E_RNA) where: Base-Base interactions energy: -119.995 where: short stacking energy: -51.697 Base-Backbone interact. energy: 0.543 local terms energy: -76.600835 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -18.083 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -206.959748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.959748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.959748 (E_RNA) where: Base-Base interactions energy: -131.175 where: short stacking energy: -53.401 Base-Backbone interact. energy: -0.351 local terms energy: -75.434046 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -186.654512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.654512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.654512 (E_RNA) where: Base-Base interactions energy: -120.100 where: short stacking energy: -48.757 Base-Backbone interact. energy: 1.230 local terms energy: -67.784441 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -195.442136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.442136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.442136 (E_RNA) where: Base-Base interactions energy: -131.036 where: short stacking energy: -45.258 Base-Backbone interact. energy: -0.696 local terms energy: -63.709714 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -183.200605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.200605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.200605 (E_RNA) where: Base-Base interactions energy: -118.368 where: short stacking energy: -54.820 Base-Backbone interact. energy: -0.225 local terms energy: -64.607503 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -101.220348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.220348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.220348 (E_RNA) where: Base-Base interactions energy: -48.852 where: short stacking energy: -34.408 Base-Backbone interact. energy: -0.159 local terms energy: -52.209048 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -80.563780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.563780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.563780 (E_RNA) where: Base-Base interactions energy: -27.509 where: short stacking energy: -20.297 Base-Backbone interact. energy: -0.229 local terms energy: -52.826026 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: 1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -88.438400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.438400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.438400 (E_RNA) where: Base-Base interactions energy: -45.889 where: short stacking energy: -35.712 Base-Backbone interact. energy: 0.560 local terms energy: -43.109078 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -8.259 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -6.843 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: 46 Temperature: 1.300000 Total energy: -75.985607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.985607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.985607 (E_RNA) where: Base-Base interactions energy: -26.426 where: short stacking energy: -22.927 Base-Backbone interact. energy: -0.971 local terms energy: -48.588967 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -79.968891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.968891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.968891 (E_RNA) where: Base-Base interactions energy: -33.904 where: short stacking energy: -26.091 Base-Backbone interact. energy: -0.414 local terms energy: -45.650753 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -4.226 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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -213.789819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.789819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.789819 (E_RNA) where: Base-Base interactions energy: -131.802 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.001 local terms energy: -81.987215 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -190.473007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.473007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.473007 (E_RNA) where: Base-Base interactions energy: -111.791 where: short stacking energy: -57.631 Base-Backbone interact. energy: 0.748 local terms energy: -79.429127 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -205.482459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.482459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.482459 (E_RNA) where: Base-Base interactions energy: -135.431 where: short stacking energy: -55.400 Base-Backbone interact. energy: -0.867 local terms energy: -69.184537 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -185.163410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.163410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.163410 (E_RNA) where: Base-Base interactions energy: -119.876 where: short stacking energy: -51.987 Base-Backbone interact. energy: -0.236 local terms energy: -65.051650 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -15.033 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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -169.237219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.237219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.237219 (E_RNA) where: Base-Base interactions energy: -103.755 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.102 local terms energy: -65.379647 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -92.318288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.318288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.318288 (E_RNA) where: Base-Base interactions energy: -42.414 where: short stacking energy: -24.312 Base-Backbone interact. energy: -0.014 local terms energy: -49.890578 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -83.942687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.942687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.942687 (E_RNA) where: Base-Base interactions energy: -29.880 where: short stacking energy: -29.865 Base-Backbone interact. energy: -0.019 local terms energy: -54.043789 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -2.974 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -85.246364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.246364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.246364 (E_RNA) where: Base-Base interactions energy: -33.642 where: short stacking energy: -25.496 Base-Backbone interact. energy: 0.838 local terms energy: -52.442266 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -7.400 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: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -78.860149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.860149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.860149 (E_RNA) where: Base-Base interactions energy: -25.800 where: short stacking energy: -10.736 Base-Backbone interact. energy: 0.286 local terms energy: -53.345381 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -65.129466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.129466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.129466 (E_RNA) where: Base-Base interactions energy: -12.687 where: short stacking energy: -12.687 Base-Backbone interact. energy: -0.019 local terms energy: -52.422858 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -212.840573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.840573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.840573 (E_RNA) where: Base-Base interactions energy: -135.209 where: short stacking energy: -70.172 Base-Backbone interact. energy: -0.010 local terms energy: -77.621695 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -198.143215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.143215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.143215 (E_RNA) where: Base-Base interactions energy: -124.305 where: short stacking energy: -41.456 Base-Backbone interact. energy: -0.492 local terms energy: -73.346264 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -11.392 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -198.936661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.936661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.936661 (E_RNA) where: Base-Base interactions energy: -132.347 where: short stacking energy: -61.745 Base-Backbone interact. energy: -0.031 local terms energy: -66.558358 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -15.047 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: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -206.370963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.370963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.370963 (E_RNA) where: Base-Base interactions energy: -135.530 where: short stacking energy: -54.052 Base-Backbone interact. energy: -0.117 local terms energy: -70.724122 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -185.458328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.458328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.458328 (E_RNA) where: Base-Base interactions energy: -125.149 where: short stacking energy: -49.783 Base-Backbone interact. energy: -1.916 local terms energy: -58.392994 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: 0.103 tors. eta vs tors. theta energy: -15.205 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: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -102.069915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.069915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.069915 (E_RNA) where: Base-Base interactions energy: -45.284 where: short stacking energy: -33.894 Base-Backbone interact. energy: -0.066 local terms energy: -56.719341 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -6.758 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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -88.910611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.910611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.910611 (E_RNA) where: Base-Base interactions energy: -36.554 where: short stacking energy: -28.288 Base-Backbone interact. energy: -0.129 local terms energy: -52.227474 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -85.724526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.724526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.724526 (E_RNA) where: Base-Base interactions energy: -31.063 where: short stacking energy: -28.397 Base-Backbone interact. energy: -0.584 local terms energy: -54.077525 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -70.814844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.814844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.814844 (E_RNA) where: Base-Base interactions energy: -25.833 where: short stacking energy: -22.847 Base-Backbone interact. energy: -0.237 local terms energy: -44.744579 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: 2.909 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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -61.267232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.267232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.267232 (E_RNA) where: Base-Base interactions energy: -14.076 where: short stacking energy: -12.959 Base-Backbone interact. energy: -0.440 local terms energy: -46.751491 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: 3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -207.215551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.215551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.215551 (E_RNA) where: Base-Base interactions energy: -130.825 where: short stacking energy: -64.775 Base-Backbone interact. energy: -0.009 local terms energy: -76.381235 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -21.295 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -214.911431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.911431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.911431 (E_RNA) where: Base-Base interactions energy: -140.870 where: short stacking energy: -72.803 Base-Backbone interact. energy: -0.416 local terms energy: -73.625450 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -184.103585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.103585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.103585 (E_RNA) where: Base-Base interactions energy: -110.338 where: short stacking energy: -45.206 Base-Backbone interact. energy: -2.078 local terms energy: -71.687622 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -165.724245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.724245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.724245 (E_RNA) where: Base-Base interactions energy: -103.988 where: short stacking energy: -42.398 Base-Backbone interact. energy: -0.248 local terms energy: -61.488019 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -7.439 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: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -186.558158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.558158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.558158 (E_RNA) where: Base-Base interactions energy: -121.420 where: short stacking energy: -32.396 Base-Backbone interact. energy: -0.238 local terms energy: -64.900637 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -79.510952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.510952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.510952 (E_RNA) where: Base-Base interactions energy: -22.382 where: short stacking energy: -21.660 Base-Backbone interact. energy: -0.012 local terms energy: -57.116531 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -91.842020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.842020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.842020 (E_RNA) where: Base-Base interactions energy: -33.914 where: short stacking energy: -30.489 Base-Backbone interact. energy: -0.052 local terms energy: -57.875705 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -80.164827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.164827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.164827 (E_RNA) where: Base-Base interactions energy: -23.515 where: short stacking energy: -23.515 Base-Backbone interact. energy: -0.035 local terms energy: -56.614521 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -69.141907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.141907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.141907 (E_RNA) where: Base-Base interactions energy: -19.648 where: short stacking energy: -18.823 Base-Backbone interact. energy: -0.266 local terms energy: -49.227849 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -70.405613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.405613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.405613 (E_RNA) where: Base-Base interactions energy: -20.605 where: short stacking energy: -20.905 Base-Backbone interact. energy: 0.147 local terms energy: -49.947153 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -9.139 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -13.353 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -212.498993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.498993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.498993 (E_RNA) where: Base-Base interactions energy: -132.442 where: short stacking energy: -67.361 Base-Backbone interact. energy: -0.000 local terms energy: -80.056783 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -194.543856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.543856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.543856 (E_RNA) where: Base-Base interactions energy: -126.895 where: short stacking energy: -50.018 Base-Backbone interact. energy: -0.175 local terms energy: -67.474134 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -196.814233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.814233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.814233 (E_RNA) where: Base-Base interactions energy: -122.176 where: short stacking energy: -66.543 Base-Backbone interact. energy: -0.191 local terms energy: -74.446659 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -19.816 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: 50 Temperature: 1.050000 Total energy: -178.844815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.844815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.844815 (E_RNA) where: Base-Base interactions energy: -105.413 where: short stacking energy: -54.099 Base-Backbone interact. energy: -0.008 local terms energy: -73.423190 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -192.736664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.736664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.736664 (E_RNA) where: Base-Base interactions energy: -126.184 where: short stacking energy: -54.006 Base-Backbone interact. energy: -0.080 local terms energy: -66.472104 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -91.538974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.538974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.538974 (E_RNA) where: Base-Base interactions energy: -33.934 where: short stacking energy: -32.976 Base-Backbone interact. energy: -0.019 local terms energy: -57.585740 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -11.172 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: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -86.465875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.465875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.465875 (E_RNA) where: Base-Base interactions energy: -35.284 where: short stacking energy: -27.094 Base-Backbone interact. energy: -0.217 local terms energy: -50.965256 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -92.246135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.246135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.246135 (E_RNA) where: Base-Base interactions energy: -35.446 where: short stacking energy: -26.470 Base-Backbone interact. energy: -0.150 local terms energy: -56.649738 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -9.187 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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -85.344757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.344757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.344757 (E_RNA) where: Base-Base interactions energy: -38.474 where: short stacking energy: -19.769 Base-Backbone interact. energy: -0.751 local terms energy: -46.119656 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -74.993049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.993049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.993049 (E_RNA) where: Base-Base interactions energy: -22.388 where: short stacking energy: -22.388 Base-Backbone interact. energy: -0.261 local terms energy: -52.344447 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -3.637 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -206.980719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.980719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.980719 (E_RNA) where: Base-Base interactions energy: -128.906 where: short stacking energy: -60.039 Base-Backbone interact. energy: -0.013 local terms energy: -78.061492 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -17.318 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: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -199.517069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.517069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.517069 (E_RNA) where: Base-Base interactions energy: -129.393 where: short stacking energy: -56.312 Base-Backbone interact. energy: -0.002 local terms energy: -70.122167 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -178.532574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.532574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.532574 (E_RNA) where: Base-Base interactions energy: -115.265 where: short stacking energy: -55.645 Base-Backbone interact. energy: -0.014 local terms energy: -63.253605 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -201.782167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.782167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.782167 (E_RNA) where: Base-Base interactions energy: -128.974 where: short stacking energy: -44.856 Base-Backbone interact. energy: -0.099 local terms energy: -72.709470 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -16.783 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -171.269313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.269313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.269313 (E_RNA) where: Base-Base interactions energy: -115.801 where: short stacking energy: -49.867 Base-Backbone interact. energy: -0.054 local terms energy: -55.414034 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -85.649298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.649298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.649298 (E_RNA) where: Base-Base interactions energy: -35.389 where: short stacking energy: -26.610 Base-Backbone interact. energy: -0.135 local terms energy: -50.125393 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -94.833026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.833026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.833026 (E_RNA) where: Base-Base interactions energy: -40.291 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.025 local terms energy: -54.517621 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -7.408 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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -94.379321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.379321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.379321 (E_RNA) where: Base-Base interactions energy: -31.473 where: short stacking energy: -24.609 Base-Backbone interact. energy: -0.033 local terms energy: -62.872721 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -82.294036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.294036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.294036 (E_RNA) where: Base-Base interactions energy: -29.306 where: short stacking energy: -23.387 Base-Backbone interact. energy: -0.340 local terms energy: -52.647929 where: bonds (distance) C4'-P energy: -9.119 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -10.284 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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -81.584940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.584940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.584940 (E_RNA) where: Base-Base interactions energy: -31.824 where: short stacking energy: -20.636 Base-Backbone interact. energy: -0.038 local terms energy: -49.723020 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -2.664 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: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -208.149176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.149176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.149176 (E_RNA) where: Base-Base interactions energy: -135.057 where: short stacking energy: -61.836 Base-Backbone interact. energy: -0.005 local terms energy: -73.087825 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -19.492 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: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -199.849442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.849442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.849442 (E_RNA) where: Base-Base interactions energy: -132.974 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.010 local terms energy: -66.865285 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -201.400858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.400858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.400858 (E_RNA) where: Base-Base interactions energy: -126.491 where: short stacking energy: -55.155 Base-Backbone interact. energy: -0.031 local terms energy: -74.879542 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -183.915924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.915924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.915924 (E_RNA) where: Base-Base interactions energy: -117.950 where: short stacking energy: -49.847 Base-Backbone interact. energy: -0.192 local terms energy: -65.773672 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -166.318009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.318009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.318009 (E_RNA) where: Base-Base interactions energy: -103.351 where: short stacking energy: -49.885 Base-Backbone interact. energy: 0.133 local terms energy: -63.100317 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -9.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -99.598669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.598669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.598669 (E_RNA) where: Base-Base interactions energy: -48.448 where: short stacking energy: -33.383 Base-Backbone interact. energy: 0.135 local terms energy: -51.285652 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -92.600213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.600213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.600213 (E_RNA) where: Base-Base interactions energy: -37.468 where: short stacking energy: -33.684 Base-Backbone interact. energy: -0.041 local terms energy: -55.091348 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -5.956 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: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -85.664524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.664524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.664524 (E_RNA) where: Base-Base interactions energy: -33.746 where: short stacking energy: -20.361 Base-Backbone interact. energy: -0.030 local terms energy: -51.888766 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: 2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -76.693852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.693852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.693852 (E_RNA) where: Base-Base interactions energy: -29.303 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.137 local terms energy: -47.253679 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -6.251 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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -75.771632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.771632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.771632 (E_RNA) where: Base-Base interactions energy: -24.925 where: short stacking energy: -15.995 Base-Backbone interact. energy: -0.057 local terms energy: -50.789393 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -200.423692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.423692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.423692 (E_RNA) where: Base-Base interactions energy: -124.022 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.180 local terms energy: -76.221567 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -209.023868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.023868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.023868 (E_RNA) where: Base-Base interactions energy: -134.919 where: short stacking energy: -62.194 Base-Backbone interact. energy: -0.080 local terms energy: -74.024707 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -17.177 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: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -195.345834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.345834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.345834 (E_RNA) where: Base-Base interactions energy: -122.340 where: short stacking energy: -56.246 Base-Backbone interact. energy: 0.331 local terms energy: -73.336802 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -187.881396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.881396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.881396 (E_RNA) where: Base-Base interactions energy: -125.620 where: short stacking energy: -55.378 Base-Backbone interact. energy: 0.778 local terms energy: -63.038625 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -183.738574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.738574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.738574 (E_RNA) where: Base-Base interactions energy: -119.308 where: short stacking energy: -36.991 Base-Backbone interact. energy: -0.324 local terms energy: -64.106751 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -10.436 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: 53 Temperature: 1.150000 Total energy: -85.378199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.378199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.378199 (E_RNA) where: Base-Base interactions energy: -26.936 where: short stacking energy: -21.312 Base-Backbone interact. energy: -1.075 local terms energy: -57.367190 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -92.138162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.138162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.138162 (E_RNA) where: Base-Base interactions energy: -46.386 where: short stacking energy: -22.916 Base-Backbone interact. energy: -0.091 local terms energy: -45.661308 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -87.228875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.228875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.228875 (E_RNA) where: Base-Base interactions energy: -34.259 where: short stacking energy: -28.036 Base-Backbone interact. energy: -0.328 local terms energy: -52.641880 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -8.751 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -71.544421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.544421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.544421 (E_RNA) where: Base-Base interactions energy: -23.093 where: short stacking energy: -23.093 Base-Backbone interact. energy: -0.093 local terms energy: -48.359290 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -5.299 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -76.478951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.478951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.478951 (E_RNA) where: Base-Base interactions energy: -28.836 where: short stacking energy: -28.091 Base-Backbone interact. energy: -0.289 local terms energy: -47.354034 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -2.791 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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -200.459259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.459259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.459259 (E_RNA) where: Base-Base interactions energy: -125.925 where: short stacking energy: -54.826 Base-Backbone interact. energy: -0.478 local terms energy: -74.055862 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -194.701953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.701953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.701953 (E_RNA) where: Base-Base interactions energy: -125.555 where: short stacking energy: -56.481 Base-Backbone interact. energy: -0.680 local terms energy: -68.467515 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -195.350038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.350038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.350038 (E_RNA) where: Base-Base interactions energy: -122.982 where: short stacking energy: -57.684 Base-Backbone interact. energy: -0.010 local terms energy: -72.357965 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -17.114 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -168.650869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.650869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.650869 (E_RNA) where: Base-Base interactions energy: -112.009 where: short stacking energy: -42.115 Base-Backbone interact. energy: -0.009 local terms energy: -56.632830 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -189.083240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.083240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.083240 (E_RNA) where: Base-Base interactions energy: -119.921 where: short stacking energy: -60.522 Base-Backbone interact. energy: -0.042 local terms energy: -69.119804 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -16.446 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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -107.976968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.976968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.976968 (E_RNA) where: Base-Base interactions energy: -62.892 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.058 local terms energy: -45.026299 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -9.567 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -93.414173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.414173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.414173 (E_RNA) where: Base-Base interactions energy: -34.169 where: short stacking energy: -27.654 Base-Backbone interact. energy: -0.239 local terms energy: -59.005825 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -87.516086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.516086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.516086 (E_RNA) where: Base-Base interactions energy: -36.297 where: short stacking energy: -13.327 Base-Backbone interact. energy: -0.379 local terms energy: -50.839192 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -66.246028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.246028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.246028 (E_RNA) where: Base-Base interactions energy: -21.933 where: short stacking energy: -23.047 Base-Backbone interact. energy: 0.020 local terms energy: -44.332802 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -8.881 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -71.613252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.613252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.613252 (E_RNA) where: Base-Base interactions energy: -23.892 where: short stacking energy: -23.892 Base-Backbone interact. energy: -0.125 local terms energy: -47.595880 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -199.278824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.278824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.278824 (E_RNA) where: Base-Base interactions energy: -132.793 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.789 local terms energy: -65.696205 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -201.257650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.257650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.257650 (E_RNA) where: Base-Base interactions energy: -124.289 where: short stacking energy: -61.492 Base-Backbone interact. energy: -0.042 local terms energy: -76.926727 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -201.379107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.379107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.379107 (E_RNA) where: Base-Base interactions energy: -124.627 where: short stacking energy: -58.154 Base-Backbone interact. energy: -0.005 local terms energy: -76.746500 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -195.663705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.663705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.663705 (E_RNA) where: Base-Base interactions energy: -126.518 where: short stacking energy: -62.701 Base-Backbone interact. energy: 0.192 local terms energy: -69.338631 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -165.765217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.765217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.765217 (E_RNA) where: Base-Base interactions energy: -100.008 where: short stacking energy: -47.926 Base-Backbone interact. energy: -0.055 local terms energy: -65.701706 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -91.984986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.984986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.984986 (E_RNA) where: Base-Base interactions energy: -37.177 where: short stacking energy: -21.284 Base-Backbone interact. energy: -0.070 local terms energy: -54.737900 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -3.602 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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -76.039743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.039743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.039743 (E_RNA) where: Base-Base interactions energy: -23.934 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.034 local terms energy: -52.072286 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -74.042764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.042764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.042764 (E_RNA) where: Base-Base interactions energy: -24.535 where: short stacking energy: -22.828 Base-Backbone interact. energy: -0.447 local terms energy: -49.060772 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -70.941763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.941763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.941763 (E_RNA) where: Base-Base interactions energy: -24.550 where: short stacking energy: -24.550 Base-Backbone interact. energy: -0.299 local terms energy: -46.093364 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: 4.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -71.785680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.785680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.785680 (E_RNA) where: Base-Base interactions energy: -18.569 where: short stacking energy: -12.366 Base-Backbone interact. energy: -0.198 local terms energy: -53.018131 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -209.672187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.672187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.672187 (E_RNA) where: Base-Base interactions energy: -139.354 where: short stacking energy: -57.668 Base-Backbone interact. energy: -0.112 local terms energy: -70.206672 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -189.283692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.283692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.283692 (E_RNA) where: Base-Base interactions energy: -121.321 where: short stacking energy: -47.236 Base-Backbone interact. energy: -0.089 local terms energy: -67.873679 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -192.556039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.556039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.556039 (E_RNA) where: Base-Base interactions energy: -124.939 where: short stacking energy: -49.987 Base-Backbone interact. energy: 1.100 local terms energy: -68.717206 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -199.804818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.804818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.804818 (E_RNA) where: Base-Base interactions energy: -126.585 where: short stacking energy: -65.851 Base-Backbone interact. energy: -0.000 local terms energy: -73.219616 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -17.652 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: 56 Temperature: 1.100000 Total energy: -165.165071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.165071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.165071 (E_RNA) where: Base-Base interactions energy: -104.445 where: short stacking energy: -53.600 Base-Backbone interact. energy: 0.156 local terms energy: -60.876185 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -102.104062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.104062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.104062 (E_RNA) where: Base-Base interactions energy: -44.276 where: short stacking energy: -30.573 Base-Backbone interact. energy: -0.121 local terms energy: -57.707304 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -5.095 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -78.385028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.385028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.385028 (E_RNA) where: Base-Base interactions energy: -24.857 where: short stacking energy: -24.857 Base-Backbone interact. energy: -0.080 local terms energy: -53.447578 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -2.408 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: 56 Temperature: 1.250000 Total energy: -84.968735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.968735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.968735 (E_RNA) where: Base-Base interactions energy: -35.156 where: short stacking energy: -28.395 Base-Backbone interact. energy: -0.920 local terms energy: -48.892832 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -6.749 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: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -72.419459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.419459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.419459 (E_RNA) where: Base-Base interactions energy: -25.343 where: short stacking energy: -18.704 Base-Backbone interact. energy: -1.691 local terms energy: -45.386048 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: 1.145 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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -68.660877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.660877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.660877 (E_RNA) where: Base-Base interactions energy: -13.354 where: short stacking energy: -13.184 Base-Backbone interact. energy: -0.288 local terms energy: -55.018837 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -201.689852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.689852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.689852 (E_RNA) where: Base-Base interactions energy: -130.537 where: short stacking energy: -61.678 Base-Backbone interact. energy: -0.091 local terms energy: -71.062225 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -210.990570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.990570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.990570 (E_RNA) where: Base-Base interactions energy: -140.091 where: short stacking energy: -53.925 Base-Backbone interact. energy: -0.331 local terms energy: -70.568737 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -205.744218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.744218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.744218 (E_RNA) where: Base-Base interactions energy: -135.583 where: short stacking energy: -65.365 Base-Backbone interact. energy: 0.119 local terms energy: -70.280626 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -189.345468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.345468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.345468 (E_RNA) where: Base-Base interactions energy: -117.087 where: short stacking energy: -58.798 Base-Backbone interact. energy: -0.602 local terms energy: -71.656816 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -185.383500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.383500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.383500 (E_RNA) where: Base-Base interactions energy: -115.925 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.287 local terms energy: -69.171284 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -19.400 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -81.440821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.440821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.440821 (E_RNA) where: Base-Base interactions energy: -22.265 where: short stacking energy: -22.265 Base-Backbone interact. energy: 0.070 local terms energy: -59.245568 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -92.414865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.414865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414865 (E_RNA) where: Base-Base interactions energy: -32.919 where: short stacking energy: -24.031 Base-Backbone interact. energy: -0.109 local terms energy: -59.387302 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -9.201 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: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -81.863441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.863441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.863441 (E_RNA) where: Base-Base interactions energy: -31.300 where: short stacking energy: -18.774 Base-Backbone interact. energy: -0.036 local terms energy: -50.527708 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -9.384 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -87.124046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.124046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.124046 (E_RNA) where: Base-Base interactions energy: -31.979 where: short stacking energy: -17.021 Base-Backbone interact. energy: -0.207 local terms energy: -54.938295 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -71.933865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.933865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.933865 (E_RNA) where: Base-Base interactions energy: -22.670 where: short stacking energy: -13.085 Base-Backbone interact. energy: -0.451 local terms energy: -48.813356 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: 0.501 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: 58 Temperature: 0.900000 Total energy: -213.931631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.931631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.931631 (E_RNA) where: Base-Base interactions energy: -145.035 where: short stacking energy: -63.397 Base-Backbone interact. energy: -0.524 local terms energy: -68.372699 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -5.875 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: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -199.347167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.347167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.347167 (E_RNA) where: Base-Base interactions energy: -122.830 where: short stacking energy: -55.919 Base-Backbone interact. energy: -0.149 local terms energy: -76.367535 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -192.373563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.373563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.373563 (E_RNA) where: Base-Base interactions energy: -121.343 where: short stacking energy: -55.871 Base-Backbone interact. energy: -0.406 local terms energy: -70.624621 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -180.257678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.257678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.257678 (E_RNA) where: Base-Base interactions energy: -110.828 where: short stacking energy: -55.844 Base-Backbone interact. energy: -1.772 local terms energy: -67.657653 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -160.060539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.060539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.060539 (E_RNA) where: Base-Base interactions energy: -102.543 where: short stacking energy: -29.963 Base-Backbone interact. energy: -0.530 local terms energy: -56.988302 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -10.779 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -93.767343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.767343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.767343 (E_RNA) where: Base-Base interactions energy: -44.931 where: short stacking energy: -30.679 Base-Backbone interact. energy: 0.599 local terms energy: -49.435933 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -5.476 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: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -88.792758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.792758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.792758 (E_RNA) where: Base-Base interactions energy: -34.809 where: short stacking energy: -25.298 Base-Backbone interact. energy: 0.823 local terms energy: -54.806958 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -80.000969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.000969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.000969 (E_RNA) where: Base-Base interactions energy: -28.945 where: short stacking energy: -14.986 Base-Backbone interact. energy: -0.718 local terms energy: -50.337869 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: 0.392 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -73.711006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.711006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.711006 (E_RNA) where: Base-Base interactions energy: -29.336 where: short stacking energy: -15.861 Base-Backbone interact. energy: 0.298 local terms energy: -44.673258 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -78.932894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.932894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.932894 (E_RNA) where: Base-Base interactions energy: -20.476 where: short stacking energy: -18.778 Base-Backbone interact. energy: -0.014 local terms energy: -58.442638 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -7.766 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: 59 Temperature: 0.900000 Total energy: -215.083306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.083306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.083306 (E_RNA) where: Base-Base interactions energy: -137.149 where: short stacking energy: -63.554 Base-Backbone interact. energy: -0.020 local terms energy: -77.914364 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -20.733 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: 59 Temperature: 0.950000 Total energy: -194.896619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.896619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.896619 (E_RNA) where: Base-Base interactions energy: -120.204 where: short stacking energy: -47.863 Base-Backbone interact. energy: -0.065 local terms energy: -74.628149 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -199.843367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.843367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.843367 (E_RNA) where: Base-Base interactions energy: -126.251 where: short stacking energy: -54.534 Base-Backbone interact. energy: -0.217 local terms energy: -73.375165 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -188.442436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.442436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.442436 (E_RNA) where: Base-Base interactions energy: -125.212 where: short stacking energy: -57.609 Base-Backbone interact. energy: 0.325 local terms energy: -63.555495 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -187.794177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.794177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.794177 (E_RNA) where: Base-Base interactions energy: -118.195 where: short stacking energy: -53.426 Base-Backbone interact. energy: -0.012 local terms energy: -69.587335 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -104.194643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.194643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.194643 (E_RNA) where: Base-Base interactions energy: -52.539 where: short stacking energy: -27.006 Base-Backbone interact. energy: -0.132 local terms energy: -51.523092 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -84.015354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.015354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.015354 (E_RNA) where: Base-Base interactions energy: -37.884 where: short stacking energy: -22.323 Base-Backbone interact. energy: 0.579 local terms energy: -46.710250 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -87.146731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.146731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.146731 (E_RNA) where: Base-Base interactions energy: -38.290 where: short stacking energy: -28.301 Base-Backbone interact. energy: 1.072 local terms energy: -49.929110 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -3.395 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: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -73.138550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.138550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.138550 (E_RNA) where: Base-Base interactions energy: -22.955 where: short stacking energy: -22.413 Base-Backbone interact. energy: -0.309 local terms energy: -49.874496 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: 0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -75.584458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.584458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.584458 (E_RNA) where: Base-Base interactions energy: -32.113 where: short stacking energy: -15.512 Base-Backbone interact. energy: -0.268 local terms energy: -43.202771 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -9.674 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -201.381191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.381191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.381191 (E_RNA) where: Base-Base interactions energy: -130.121 where: short stacking energy: -50.565 Base-Backbone interact. energy: -0.003 local terms energy: -71.257019 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -16.898 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: 60 Temperature: 0.950000 Total energy: -199.836161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.836161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.836161 (E_RNA) where: Base-Base interactions energy: -125.040 where: short stacking energy: -55.962 Base-Backbone interact. energy: -0.737 local terms energy: -74.059960 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -199.581730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.581730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.581730 (E_RNA) where: Base-Base interactions energy: -136.529 where: short stacking energy: -57.098 Base-Backbone interact. energy: -0.374 local terms energy: -62.678376 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -193.918111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.918111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.918111 (E_RNA) where: Base-Base interactions energy: -129.929 where: short stacking energy: -65.147 Base-Backbone interact. energy: 0.811 local terms energy: -64.799577 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -178.644021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.644021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.644021 (E_RNA) where: Base-Base interactions energy: -113.081 where: short stacking energy: -55.379 Base-Backbone interact. energy: -0.012 local terms energy: -65.551093 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -13.515 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -91.028667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.028667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.028667 (E_RNA) where: Base-Base interactions energy: -36.602 where: short stacking energy: -32.709 Base-Backbone interact. energy: -0.006 local terms energy: -54.420637 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -98.263294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.263294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.263294 (E_RNA) where: Base-Base interactions energy: -47.393 where: short stacking energy: -24.588 Base-Backbone interact. energy: -0.058 local terms energy: -50.812115 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -3.232 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: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -87.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.551550 (E_RNA) where: Base-Base interactions energy: -33.320 where: short stacking energy: -20.043 Base-Backbone interact. energy: -0.212 local terms energy: -54.020250 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -77.638254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.638254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.638254 (E_RNA) where: Base-Base interactions energy: -28.017 where: short stacking energy: -18.187 Base-Backbone interact. energy: 1.270 local terms energy: -50.891764 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -81.302394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.302394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.302394 (E_RNA) where: Base-Base interactions energy: -33.814 where: short stacking energy: -20.802 Base-Backbone interact. energy: 0.243 local terms energy: -47.731228 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -213.078622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.078622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.078622 (E_RNA) where: Base-Base interactions energy: -141.977 where: short stacking energy: -60.190 Base-Backbone interact. energy: -0.002 local terms energy: -71.098892 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -7.102 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: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -212.266483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.266483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.266483 (E_RNA) where: Base-Base interactions energy: -132.961 where: short stacking energy: -49.506 Base-Backbone interact. energy: -0.780 local terms energy: -78.525422 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -196.430278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.430278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.430278 (E_RNA) where: Base-Base interactions energy: -134.930 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.042 local terms energy: -61.458721 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -185.533256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.533256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.533256 (E_RNA) where: Base-Base interactions energy: -115.242 where: short stacking energy: -48.278 Base-Backbone interact. energy: -0.150 local terms energy: -70.141276 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -162.517076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.517076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.517076 (E_RNA) where: Base-Base interactions energy: -98.913 where: short stacking energy: -50.601 Base-Backbone interact. energy: -0.006 local terms energy: -63.598627 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -124.830797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.830797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.830797 (E_RNA) where: Base-Base interactions energy: -51.901 where: short stacking energy: -28.970 Base-Backbone interact. energy: -0.670 local terms energy: -72.260570 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -88.797054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.797054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.797054 (E_RNA) where: Base-Base interactions energy: -41.245 where: short stacking energy: -23.755 Base-Backbone interact. energy: -0.152 local terms energy: -47.400342 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -86.390258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.390258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.390258 (E_RNA) where: Base-Base interactions energy: -35.864 where: short stacking energy: -30.938 Base-Backbone interact. energy: -0.087 local terms energy: -50.439269 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -83.898440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.898440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.898440 (E_RNA) where: Base-Base interactions energy: -42.631 where: short stacking energy: -20.241 Base-Backbone interact. energy: 1.306 local terms energy: -42.573504 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -6.546 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: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -68.597393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.597393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.597393 (E_RNA) where: Base-Base interactions energy: -31.397 where: short stacking energy: -14.669 Base-Backbone interact. energy: -0.559 local terms energy: -36.641882 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: 2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -217.926645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.926645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.926645 (E_RNA) where: Base-Base interactions energy: -144.381 where: short stacking energy: -59.336 Base-Backbone interact. energy: -0.025 local terms energy: -73.519939 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -19.853 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: 62 Temperature: 0.950000 Total energy: -216.526855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.526855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.526855 (E_RNA) where: Base-Base interactions energy: -137.474 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.152 local terms energy: -78.899982 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -193.896223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.896223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.896223 (E_RNA) where: Base-Base interactions energy: -126.636 where: short stacking energy: -54.716 Base-Backbone interact. energy: -0.175 local terms energy: -67.085915 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -13.455 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -169.733880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.733880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.733880 (E_RNA) where: Base-Base interactions energy: -110.250 where: short stacking energy: -40.433 Base-Backbone interact. energy: 0.042 local terms energy: -59.525910 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -4.823 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -170.351212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.351212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.351212 (E_RNA) where: Base-Base interactions energy: -108.538 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.083 local terms energy: -61.729858 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -101.746841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.746841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.746841 (E_RNA) where: Base-Base interactions energy: -51.814 where: short stacking energy: -29.041 Base-Backbone interact. energy: 2.493 local terms energy: -52.425708 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -6.943 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: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -97.190211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.190211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.190211 (E_RNA) where: Base-Base interactions energy: -34.428 where: short stacking energy: -26.326 Base-Backbone interact. energy: 0.128 local terms energy: -62.890956 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -79.452011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.452011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.452011 (E_RNA) where: Base-Base interactions energy: -24.035 where: short stacking energy: -18.023 Base-Backbone interact. energy: -0.237 local terms energy: -55.179553 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -70.297382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.297382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.297382 (E_RNA) where: Base-Base interactions energy: -35.178 where: short stacking energy: -24.927 Base-Backbone interact. energy: -0.422 local terms energy: -34.696658 where: bonds (distance) C4'-P energy: -4.544 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -71.272264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.272264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.272264 (E_RNA) where: Base-Base interactions energy: -29.429 where: short stacking energy: -23.238 Base-Backbone interact. energy: -0.034 local terms energy: -41.809189 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -7.137 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: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -216.678155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.678155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.678155 (E_RNA) where: Base-Base interactions energy: -141.726 where: short stacking energy: -57.884 Base-Backbone interact. energy: 0.971 local terms energy: -75.923137 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -20.959 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -207.342353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.342353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.342353 (E_RNA) where: Base-Base interactions energy: -138.475 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.042 local terms energy: -68.825616 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -17.251 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -205.631639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.631639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.631639 (E_RNA) where: Base-Base interactions energy: -144.004 where: short stacking energy: -58.959 Base-Backbone interact. energy: -0.462 local terms energy: -61.166227 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -12.725 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -187.871796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.871796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.871796 (E_RNA) where: Base-Base interactions energy: -117.869 where: short stacking energy: -50.597 Base-Backbone interact. energy: -0.051 local terms energy: -69.951688 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -10.338 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -192.883525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.883525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.883525 (E_RNA) where: Base-Base interactions energy: -125.555 where: short stacking energy: -58.232 Base-Backbone interact. energy: -0.000 local terms energy: -67.327953 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -7.597 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: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -101.186769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.186769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.186769 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.030 local terms energy: -58.533903 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -82.401710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.401710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.401710 (E_RNA) where: Base-Base interactions energy: -38.690 where: short stacking energy: -33.247 Base-Backbone interact. energy: -0.447 local terms energy: -43.264981 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -5.955 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -7.332 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: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -72.709915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.709915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.709915 (E_RNA) where: Base-Base interactions energy: -14.116 where: short stacking energy: -14.116 Base-Backbone interact. energy: -0.237 local terms energy: -58.356728 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -3.908 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: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -77.495857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.495857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.495857 (E_RNA) where: Base-Base interactions energy: -38.505 where: short stacking energy: -11.879 Base-Backbone interact. energy: -0.180 local terms energy: -38.810346 where: bonds (distance) C4'-P energy: -6.782 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: 1.072 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: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -71.578299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.578299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.578299 (E_RNA) where: Base-Base interactions energy: -27.065 where: short stacking energy: -20.602 Base-Backbone interact. energy: 0.397 local terms energy: -44.910366 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -209.761737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.761737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.761737 (E_RNA) where: Base-Base interactions energy: -130.416 where: short stacking energy: -55.965 Base-Backbone interact. energy: -1.780 local terms energy: -77.565417 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -204.437154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.437154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.437154 (E_RNA) where: Base-Base interactions energy: -131.057 where: short stacking energy: -55.142 Base-Backbone interact. energy: -0.005 local terms energy: -73.374999 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -190.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.652108 (E_RNA) where: Base-Base interactions energy: -121.554 where: short stacking energy: -61.478 Base-Backbone interact. energy: 0.966 local terms energy: -70.063741 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -15.246 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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -192.903358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.903358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.903358 (E_RNA) where: Base-Base interactions energy: -122.084 where: short stacking energy: -54.202 Base-Backbone interact. energy: -0.460 local terms energy: -70.359440 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -189.113663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.113663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.113663 (E_RNA) where: Base-Base interactions energy: -117.887 where: short stacking energy: -51.221 Base-Backbone interact. energy: -0.289 local terms energy: -70.938216 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -102.860522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.860522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.860522 (E_RNA) where: Base-Base interactions energy: -53.284 where: short stacking energy: -32.102 Base-Backbone interact. energy: -0.502 local terms energy: -49.074828 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -83.498799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.498799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.498799 (E_RNA) where: Base-Base interactions energy: -29.270 where: short stacking energy: -19.633 Base-Backbone interact. energy: -0.065 local terms energy: -54.164306 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -99.001007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.001007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.001007 (E_RNA) where: Base-Base interactions energy: -49.534 where: short stacking energy: -17.229 Base-Backbone interact. energy: -0.479 local terms energy: -48.988493 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -76.996122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.996122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.996122 (E_RNA) where: Base-Base interactions energy: -26.008 where: short stacking energy: -17.301 Base-Backbone interact. energy: -0.688 local terms energy: -50.300556 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -6.883 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -73.399460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.399460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.399460 (E_RNA) where: Base-Base interactions energy: -22.460 where: short stacking energy: -19.290 Base-Backbone interact. energy: -0.009 local terms energy: -50.930649 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -4.295 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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -217.120621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.120621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.120621 (E_RNA) where: Base-Base interactions energy: -145.717 where: short stacking energy: -60.608 Base-Backbone interact. energy: -0.418 local terms energy: -70.986556 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -16.920 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -184.155203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.155203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.155203 (E_RNA) where: Base-Base interactions energy: -125.297 where: short stacking energy: -50.844 Base-Backbone interact. energy: -0.147 local terms energy: -58.710762 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -13.170 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -209.622573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.622573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.622573 (E_RNA) where: Base-Base interactions energy: -149.273 where: short stacking energy: -45.071 Base-Backbone interact. energy: 0.120 local terms energy: -60.469160 where: bonds (distance) C4'-P energy: -8.936 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -177.909242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.909242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.909242 (E_RNA) where: Base-Base interactions energy: -113.757 where: short stacking energy: -47.370 Base-Backbone interact. energy: -0.158 local terms energy: -63.994157 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -179.357938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.357938 (E_RNA) where: Base-Base interactions energy: -120.373 where: short stacking energy: -46.419 Base-Backbone interact. energy: -0.016 local terms energy: -58.969276 where: bonds (distance) C4'-P energy: -10.057 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -11.739 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -97.202674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.202674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.202674 (E_RNA) where: Base-Base interactions energy: -44.368 where: short stacking energy: -44.368 Base-Backbone interact. energy: -0.003 local terms energy: -52.831411 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -10.887 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: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -78.455576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.455576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.455576 (E_RNA) where: Base-Base interactions energy: -23.968 where: short stacking energy: -22.389 Base-Backbone interact. energy: -0.239 local terms energy: -54.249153 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -84.689983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.689983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.689983 (E_RNA) where: Base-Base interactions energy: -41.396 where: short stacking energy: -27.595 Base-Backbone interact. energy: -1.268 local terms energy: -42.025954 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -78.709132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.709132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.709132 (E_RNA) where: Base-Base interactions energy: -26.220 where: short stacking energy: -20.092 Base-Backbone interact. energy: -0.074 local terms energy: -52.414488 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -4.769 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: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -73.348924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.348924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.348924 (E_RNA) where: Base-Base interactions energy: -21.288 where: short stacking energy: -21.121 Base-Backbone interact. energy: -0.269 local terms energy: -51.792534 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -2.534 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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -191.306467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.306467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.306467 (E_RNA) where: Base-Base interactions energy: -124.167 where: short stacking energy: -49.032 Base-Backbone interact. energy: -0.033 local terms energy: -67.106331 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -212.316549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.316549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.316549 (E_RNA) where: Base-Base interactions energy: -136.977 where: short stacking energy: -63.868 Base-Backbone interact. energy: -0.240 local terms energy: -75.099741 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -192.154389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.154389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.154389 (E_RNA) where: Base-Base interactions energy: -129.363 where: short stacking energy: -42.706 Base-Backbone interact. energy: -0.954 local terms energy: -61.837487 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -10.321 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -199.040376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.040376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.040376 (E_RNA) where: Base-Base interactions energy: -134.601 where: short stacking energy: -38.812 Base-Backbone interact. energy: -0.552 local terms energy: -63.887657 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -179.258418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.258418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.258418 (E_RNA) where: Base-Base interactions energy: -119.808 where: short stacking energy: -46.222 Base-Backbone interact. energy: 2.200 local terms energy: -61.649861 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -95.693535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.693535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.693535 (E_RNA) where: Base-Base interactions energy: -28.099 where: short stacking energy: -28.099 Base-Backbone interact. energy: -0.063 local terms energy: -67.532048 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -9.017 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: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -85.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.459177 (E_RNA) where: Base-Base interactions energy: -27.676 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.027 local terms energy: -57.755814 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -70.918059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.918059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.918059 (E_RNA) where: Base-Base interactions energy: -21.518 where: short stacking energy: -19.077 Base-Backbone interact. energy: -0.090 local terms energy: -49.309479 where: bonds (distance) C4'-P energy: -8.497 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -3.810 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: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -79.205036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.205036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.205036 (E_RNA) where: Base-Base interactions energy: -28.751 where: short stacking energy: -23.282 Base-Backbone interact. energy: 0.015 local terms energy: -50.468559 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -7.741 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: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -78.037075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.037075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.037075 (E_RNA) where: Base-Base interactions energy: -31.916 where: short stacking energy: -12.638 Base-Backbone interact. energy: -0.281 local terms energy: -45.839830 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -200.018315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.018315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.018315 (E_RNA) where: Base-Base interactions energy: -126.412 where: short stacking energy: -58.805 Base-Backbone interact. energy: -0.101 local terms energy: -73.505556 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -201.476293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.476293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.476293 (E_RNA) where: Base-Base interactions energy: -124.720 where: short stacking energy: -59.426 Base-Backbone interact. energy: -0.266 local terms energy: -76.490905 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -10.543 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: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -213.413159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.413159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.413159 (E_RNA) where: Base-Base interactions energy: -142.255 where: short stacking energy: -56.520 Base-Backbone interact. energy: -0.028 local terms energy: -71.129835 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -187.195242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.195242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.195242 (E_RNA) where: Base-Base interactions energy: -120.120 where: short stacking energy: -60.088 Base-Backbone interact. energy: -0.035 local terms energy: -67.040124 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -178.062242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.062242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.062242 (E_RNA) where: Base-Base interactions energy: -114.747 where: short stacking energy: -44.917 Base-Backbone interact. energy: -0.359 local terms energy: -62.955972 where: bonds (distance) C4'-P energy: -7.036 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -102.281675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.281675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.281675 (E_RNA) where: Base-Base interactions energy: -43.780 where: short stacking energy: -40.356 Base-Backbone interact. energy: 0.103 local terms energy: -58.604760 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -80.945339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.945339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.945339 (E_RNA) where: Base-Base interactions energy: -31.825 where: short stacking energy: -30.302 Base-Backbone interact. energy: -0.104 local terms energy: -49.016248 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -4.383 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: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -78.280555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.280555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.280555 (E_RNA) where: Base-Base interactions energy: -23.289 where: short stacking energy: -24.089 Base-Backbone interact. energy: -0.388 local terms energy: -54.603899 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -76.028840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.028840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.028840 (E_RNA) where: Base-Base interactions energy: -29.422 where: short stacking energy: -17.894 Base-Backbone interact. energy: -0.674 local terms energy: -45.933176 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -66.869161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.869161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.869161 (E_RNA) where: Base-Base interactions energy: -27.123 where: short stacking energy: -13.565 Base-Backbone interact. energy: -0.315 local terms energy: -39.430674 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: 8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -207.050284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.050284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.050284 (E_RNA) where: Base-Base interactions energy: -130.836 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.015 local terms energy: -76.198533 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -199.648492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.648492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.648492 (E_RNA) where: Base-Base interactions energy: -127.349 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.082 local terms energy: -72.217706 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -210.296923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.296923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.296923 (E_RNA) where: Base-Base interactions energy: -140.161 where: short stacking energy: -63.150 Base-Backbone interact. energy: 1.889 local terms energy: -72.025057 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -184.018208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.018208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.018208 (E_RNA) where: Base-Base interactions energy: -119.728 where: short stacking energy: -51.169 Base-Backbone interact. energy: -0.059 local terms energy: -64.231028 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -187.326989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.326989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.326989 (E_RNA) where: Base-Base interactions energy: -120.792 where: short stacking energy: -47.879 Base-Backbone interact. energy: -0.787 local terms energy: -65.748071 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -87.066021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.066021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.066021 (E_RNA) where: Base-Base interactions energy: -29.589 where: short stacking energy: -28.867 Base-Backbone interact. energy: -0.138 local terms energy: -57.338927 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -113.325608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.325608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.325608 (E_RNA) where: Base-Base interactions energy: -59.622 where: short stacking energy: -18.698 Base-Backbone interact. energy: -0.685 local terms energy: -53.018481 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -79.251189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.251189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.251189 (E_RNA) where: Base-Base interactions energy: -24.726 where: short stacking energy: -8.045 Base-Backbone interact. energy: -0.246 local terms energy: -54.279505 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -83.079632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.079632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.079632 (E_RNA) where: Base-Base interactions energy: -33.818 where: short stacking energy: -27.398 Base-Backbone interact. energy: 0.524 local terms energy: -49.785566 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.750 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -73.687878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.687878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.687878 (E_RNA) where: Base-Base interactions energy: -41.152 where: short stacking energy: -19.887 Base-Backbone interact. energy: -0.387 local terms energy: -32.148382 where: bonds (distance) C4'-P energy: -8.912 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -1.103 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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -206.348019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.348019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.348019 (E_RNA) where: Base-Base interactions energy: -128.953 where: short stacking energy: -65.266 Base-Backbone interact. energy: -0.019 local terms energy: -77.375478 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -9.653 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: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -199.982915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.982915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.982915 (E_RNA) where: Base-Base interactions energy: -125.971 where: short stacking energy: -58.640 Base-Backbone interact. energy: 1.428 local terms energy: -75.439364 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -204.687627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.687627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.687627 (E_RNA) where: Base-Base interactions energy: -132.550 where: short stacking energy: -48.076 Base-Backbone interact. energy: -0.258 local terms energy: -71.879696 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -181.194933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.194933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.194933 (E_RNA) where: Base-Base interactions energy: -109.646 where: short stacking energy: -49.339 Base-Backbone interact. energy: -1.206 local terms energy: -70.343652 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -183.000602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.000602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.000602 (E_RNA) where: Base-Base interactions energy: -121.304 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.120 local terms energy: -61.576767 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -89.366401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.366401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.366401 (E_RNA) where: Base-Base interactions energy: -36.905 where: short stacking energy: -25.115 Base-Backbone interact. energy: -0.145 local terms energy: -52.316944 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -7.766 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: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -80.697131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.697131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.697131 (E_RNA) where: Base-Base interactions energy: -26.407 where: short stacking energy: -26.148 Base-Backbone interact. energy: -0.112 local terms energy: -54.178540 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -84.767641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.767641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.767641 (E_RNA) where: Base-Base interactions energy: -24.438 where: short stacking energy: -23.050 Base-Backbone interact. energy: -0.360 local terms energy: -59.970310 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -73.367511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.367511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.367511 (E_RNA) where: Base-Base interactions energy: -22.022 where: short stacking energy: -18.312 Base-Backbone interact. energy: 1.625 local terms energy: -52.971055 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -79.918625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.918625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.918625 (E_RNA) where: Base-Base interactions energy: -28.575 where: short stacking energy: -20.882 Base-Backbone interact. energy: -0.048 local terms energy: -51.295855 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -2.772 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -198.818431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.818431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.818431 (E_RNA) where: Base-Base interactions energy: -127.170 where: short stacking energy: -56.116 Base-Backbone interact. energy: -0.215 local terms energy: -71.433426 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -212.871404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.871404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.871404 (E_RNA) where: Base-Base interactions energy: -135.884 where: short stacking energy: -65.317 Base-Backbone interact. energy: -0.418 local terms energy: -76.569392 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -210.147635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.147635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.147635 (E_RNA) where: Base-Base interactions energy: -143.077 where: short stacking energy: -53.699 Base-Backbone interact. energy: -0.004 local terms energy: -67.066824 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -10.166 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: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -175.650931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.650931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.650931 (E_RNA) where: Base-Base interactions energy: -113.261 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.230 local terms energy: -62.160448 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -2.018 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -180.089164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.089164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.089164 (E_RNA) where: Base-Base interactions energy: -132.409 where: short stacking energy: -41.561 Base-Backbone interact. energy: -1.326 local terms energy: -46.353484 where: bonds (distance) C4'-P energy: -7.393 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -3.892 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -8.511 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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -104.137846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.137846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.137846 (E_RNA) where: Base-Base interactions energy: -54.617 where: short stacking energy: -32.085 Base-Backbone interact. energy: -0.054 local terms energy: -49.466684 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -3.856 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -84.176721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.176721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.176721 (E_RNA) where: Base-Base interactions energy: -28.924 where: short stacking energy: -19.312 Base-Backbone interact. energy: -0.285 local terms energy: -54.968274 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -10.148 flat angles P-C4'-P energy: -11.267 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -86.697984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.697984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.697984 (E_RNA) where: Base-Base interactions energy: -35.550 where: short stacking energy: -23.698 Base-Backbone interact. energy: -0.078 local terms energy: -51.069893 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -79.692923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.692923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.692923 (E_RNA) where: Base-Base interactions energy: -37.787 where: short stacking energy: -28.111 Base-Backbone interact. energy: -0.014 local terms energy: -41.891954 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -3.452 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -72.082396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.082396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.082396 (E_RNA) where: Base-Base interactions energy: -29.417 where: short stacking energy: -17.001 Base-Backbone interact. energy: -0.189 local terms energy: -42.477014 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -9.808 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: 0.503 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: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -204.489466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.489466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.489466 (E_RNA) where: Base-Base interactions energy: -132.675 where: short stacking energy: -58.201 Base-Backbone interact. energy: -1.275 local terms energy: -70.539610 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -205.783580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.783580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.783580 (E_RNA) where: Base-Base interactions energy: -134.354 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.007 local terms energy: -71.422920 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -210.634960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.634960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.634960 (E_RNA) where: Base-Base interactions energy: -129.561 where: short stacking energy: -58.155 Base-Backbone interact. energy: -0.015 local terms energy: -81.058381 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -19.331 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -188.861112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.861112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.861112 (E_RNA) where: Base-Base interactions energy: -120.138 where: short stacking energy: -36.577 Base-Backbone interact. energy: -0.331 local terms energy: -68.392028 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -164.117552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.117552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.117552 (E_RNA) where: Base-Base interactions energy: -96.309 where: short stacking energy: -47.464 Base-Backbone interact. energy: -0.411 local terms energy: -67.398091 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -13.900 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: 71 Temperature: 1.150000 Total energy: -86.423520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.423520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.423520 (E_RNA) where: Base-Base interactions energy: -32.917 where: short stacking energy: -27.551 Base-Backbone interact. energy: -0.491 local terms energy: -53.015262 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -3.153 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -90.941397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.941397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.941397 (E_RNA) where: Base-Base interactions energy: -33.138 where: short stacking energy: -31.499 Base-Backbone interact. energy: -0.231 local terms energy: -57.571812 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -95.101809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.101809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.101809 (E_RNA) where: Base-Base interactions energy: -48.521 where: short stacking energy: -18.337 Base-Backbone interact. energy: -0.184 local terms energy: -46.396178 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: 1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -72.244633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.244633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.244633 (E_RNA) where: Base-Base interactions energy: -31.407 where: short stacking energy: -21.171 Base-Backbone interact. energy: -0.223 local terms energy: -40.614511 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: 3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -82.014410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.014410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.014410 (E_RNA) where: Base-Base interactions energy: -33.186 where: short stacking energy: -22.445 Base-Backbone interact. energy: -0.002 local terms energy: -48.826009 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -1.655 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: 72 Temperature: 0.900000 Total energy: -211.484563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.484563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.484563 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -59.217 Base-Backbone interact. energy: -0.588 local terms energy: -74.056337 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -194.533672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.533672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.533672 (E_RNA) where: Base-Base interactions energy: -118.183 where: short stacking energy: -58.207 Base-Backbone interact. energy: -0.005 local terms energy: -76.346232 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -22.270 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -209.316539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.316539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.316539 (E_RNA) where: Base-Base interactions energy: -140.164 where: short stacking energy: -48.778 Base-Backbone interact. energy: -0.068 local terms energy: -69.084359 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -10.672 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -170.460500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.460500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.460500 (E_RNA) where: Base-Base interactions energy: -108.779 where: short stacking energy: -49.610 Base-Backbone interact. energy: -0.020 local terms energy: -61.661720 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.784 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -171.065369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.065369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.065369 (E_RNA) where: Base-Base interactions energy: -107.220 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.007 local terms energy: -63.838283 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -12.013 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: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -90.508627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.508627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.508627 (E_RNA) where: Base-Base interactions energy: -31.846 where: short stacking energy: -31.846 Base-Backbone interact. energy: -0.009 local terms energy: -58.653593 where: bonds (distance) C4'-P energy: -9.640 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -79.675318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.675318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.675318 (E_RNA) where: Base-Base interactions energy: -31.874 where: short stacking energy: -25.094 Base-Backbone interact. energy: -0.331 local terms energy: -47.470319 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -112.211310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.211310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.211310 (E_RNA) where: Base-Base interactions energy: -64.994 where: short stacking energy: -30.251 Base-Backbone interact. energy: -0.077 local terms energy: -47.139917 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -3.824 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -64.729733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.729733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.729733 (E_RNA) where: Base-Base interactions energy: -22.321 where: short stacking energy: -21.846 Base-Backbone interact. energy: -0.219 local terms energy: -42.189731 where: bonds (distance) C4'-P energy: -8.208 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -3.017 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: 72 Temperature: 1.350000 Total energy: -69.272679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.272679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.272679 (E_RNA) where: Base-Base interactions energy: -22.646 where: short stacking energy: -22.646 Base-Backbone interact. energy: -0.052 local terms energy: -46.574422 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -209.491855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.491855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.491855 (E_RNA) where: Base-Base interactions energy: -130.118 where: short stacking energy: -63.825 Base-Backbone interact. energy: -0.017 local terms energy: -79.355951 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -205.782533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.782533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.782533 (E_RNA) where: Base-Base interactions energy: -134.123 where: short stacking energy: -55.737 Base-Backbone interact. energy: -0.023 local terms energy: -71.636341 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -201.936300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.936300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.936300 (E_RNA) where: Base-Base interactions energy: -127.583 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.446 local terms energy: -73.907435 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -12.944 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: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -184.049122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.049122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.049122 (E_RNA) where: Base-Base interactions energy: -117.107 where: short stacking energy: -59.195 Base-Backbone interact. energy: -0.047 local terms energy: -66.895360 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -177.234940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.234940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.234940 (E_RNA) where: Base-Base interactions energy: -109.468 where: short stacking energy: -45.278 Base-Backbone interact. energy: -0.360 local terms energy: -67.406544 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -110.549255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.549255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.549255 (E_RNA) where: Base-Base interactions energy: -60.968 where: short stacking energy: -18.841 Base-Backbone interact. energy: 0.281 local terms energy: -49.862203 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -83.272228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.272228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.272228 (E_RNA) where: Base-Base interactions energy: -33.995 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.583 local terms energy: -48.694811 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -110.454142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.454142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.454142 (E_RNA) where: Base-Base interactions energy: -60.413 where: short stacking energy: -30.438 Base-Backbone interact. energy: -0.483 local terms energy: -49.557881 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -3.075 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: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -73.680962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.680962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.680962 (E_RNA) where: Base-Base interactions energy: -21.795 where: short stacking energy: -21.795 Base-Backbone interact. energy: -0.071 local terms energy: -51.815000 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -7.835 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -70.888190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.888190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.888190 (E_RNA) where: Base-Base interactions energy: -25.268 where: short stacking energy: -25.268 Base-Backbone interact. energy: -0.228 local terms energy: -45.391468 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -204.660833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.660833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.660833 (E_RNA) where: Base-Base interactions energy: -134.398 where: short stacking energy: -63.768 Base-Backbone interact. energy: -0.002 local terms energy: -70.260960 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -208.444591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.444591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.444591 (E_RNA) where: Base-Base interactions energy: -134.162 where: short stacking energy: -67.033 Base-Backbone interact. energy: -0.001 local terms energy: -74.281710 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -204.809839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.809839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.809839 (E_RNA) where: Base-Base interactions energy: -132.920 where: short stacking energy: -54.965 Base-Backbone interact. energy: -0.616 local terms energy: -71.273650 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -180.647273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.647273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.647273 (E_RNA) where: Base-Base interactions energy: -112.436 where: short stacking energy: -54.814 Base-Backbone interact. energy: -0.111 local terms energy: -68.100570 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -14.022 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -102.779174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.779174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.779174 (E_RNA) where: Base-Base interactions energy: -43.825 where: short stacking energy: -24.008 Base-Backbone interact. energy: -0.105 local terms energy: -58.849877 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -10.294 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: 74 Temperature: 1.150000 Total energy: -149.518452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.518452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.518452 (E_RNA) where: Base-Base interactions energy: -103.414 where: short stacking energy: -35.110 Base-Backbone interact. energy: -0.156 local terms energy: -45.949277 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -9.471 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -4.874 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -108.534245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.534245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.534245 (E_RNA) where: Base-Base interactions energy: -56.066 where: short stacking energy: -27.500 Base-Backbone interact. energy: 0.745 local terms energy: -53.212907 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -74.884409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.884409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.884409 (E_RNA) where: Base-Base interactions energy: -24.623 where: short stacking energy: -22.884 Base-Backbone interact. energy: -0.076 local terms energy: -50.185855 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -68.931938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.931938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.931938 (E_RNA) where: Base-Base interactions energy: -19.019 where: short stacking energy: -18.942 Base-Backbone interact. energy: -0.323 local terms energy: -49.589964 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -74.628311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.628311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.628311 (E_RNA) where: Base-Base interactions energy: -30.766 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.100 local terms energy: -43.762430 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -4.640 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: 75 Temperature: 0.900000 Total energy: -219.693011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.693011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.693011 (E_RNA) where: Base-Base interactions energy: -152.022 where: short stacking energy: -63.936 Base-Backbone interact. energy: -0.007 local terms energy: -67.664874 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -213.867523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.867523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.867523 (E_RNA) where: Base-Base interactions energy: -142.250 where: short stacking energy: -56.305 Base-Backbone interact. energy: -0.042 local terms energy: -71.575871 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -202.677861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.677861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.677861 (E_RNA) where: Base-Base interactions energy: -129.302 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.018 local terms energy: -73.357681 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -180.830347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.830347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.830347 (E_RNA) where: Base-Base interactions energy: -115.816 where: short stacking energy: -53.575 Base-Backbone interact. energy: -0.940 local terms energy: -64.074274 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -94.960727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.960727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.960727 (E_RNA) where: Base-Base interactions energy: -38.869 where: short stacking energy: -34.125 Base-Backbone interact. energy: -0.099 local terms energy: -55.993032 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -104.686591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.686591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.686591 (E_RNA) where: Base-Base interactions energy: -53.431 where: short stacking energy: -30.602 Base-Backbone interact. energy: -0.007 local terms energy: -51.248881 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -6.475 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -149.912195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.912195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.912195 (E_RNA) where: Base-Base interactions energy: -85.708 where: short stacking energy: -43.438 Base-Backbone interact. energy: -0.398 local terms energy: -63.806477 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -93.527572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.527572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.527572 (E_RNA) where: Base-Base interactions energy: -41.500 where: short stacking energy: -30.392 Base-Backbone interact. energy: 2.562 local terms energy: -54.589651 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -9.987 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -6.858 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: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -89.173814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.173814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.173814 (E_RNA) where: Base-Base interactions energy: -34.133 where: short stacking energy: -27.889 Base-Backbone interact. energy: -1.576 local terms energy: -53.465009 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -11.255 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -76.249331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.249331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.249331 (E_RNA) where: Base-Base interactions energy: -23.080 where: short stacking energy: -23.080 Base-Backbone interact. energy: -0.248 local terms energy: -52.921892 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -211.547322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.547322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.547322 (E_RNA) where: Base-Base interactions energy: -136.198 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.053 local terms energy: -75.296007 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -213.860845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.860845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.860845 (E_RNA) where: Base-Base interactions energy: -145.566 where: short stacking energy: -58.842 Base-Backbone interact. energy: -0.065 local terms energy: -68.230425 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -205.486900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.486900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.486900 (E_RNA) where: Base-Base interactions energy: -129.829 where: short stacking energy: -66.959 Base-Backbone interact. energy: -0.010 local terms energy: -75.647880 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -188.981981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.981981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.981981 (E_RNA) where: Base-Base interactions energy: -123.905 where: short stacking energy: -57.139 Base-Backbone interact. energy: -0.988 local terms energy: -64.089443 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -7.284 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: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -142.015687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.015687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.015687 (E_RNA) where: Base-Base interactions energy: -85.485 where: short stacking energy: -36.392 Base-Backbone interact. energy: -0.112 local terms energy: -56.418416 where: bonds (distance) C4'-P energy: -9.489 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -13.326 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -97.370705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.370705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.370705 (E_RNA) where: Base-Base interactions energy: -38.653 where: short stacking energy: -36.990 Base-Backbone interact. energy: -0.002 local terms energy: -58.715770 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -105.009652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.009652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.009652 (E_RNA) where: Base-Base interactions energy: -52.978 where: short stacking energy: -24.992 Base-Backbone interact. energy: 1.066 local terms energy: -53.097278 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -93.457611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.457611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.457611 (E_RNA) where: Base-Base interactions energy: -36.278 where: short stacking energy: -19.970 Base-Backbone interact. energy: -0.084 local terms energy: -57.095521 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -80.616585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.616585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.616585 (E_RNA) where: Base-Base interactions energy: -41.290 where: short stacking energy: -12.068 Base-Backbone interact. energy: -0.149 local terms energy: -39.177497 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -10.302 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -66.057698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.057698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.057698 (E_RNA) where: Base-Base interactions energy: -22.363 where: short stacking energy: -15.770 Base-Backbone interact. energy: -1.211 local terms energy: -42.484332 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: 4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -206.487933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.487933 (E_RNA) where: Base-Base interactions energy: -133.479 where: short stacking energy: -53.201 Base-Backbone interact. energy: -1.351 local terms energy: -71.657967 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -181.074699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.074699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.074699 (E_RNA) where: Base-Base interactions energy: -111.864 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.064 local terms energy: -69.145987 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -16.917 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -195.564606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.564606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.564606 (E_RNA) where: Base-Base interactions energy: -135.827 where: short stacking energy: -56.864 Base-Backbone interact. energy: -0.008 local terms energy: -59.729597 where: bonds (distance) C4'-P energy: -7.885 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -18.940 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -180.754468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.754468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.754468 (E_RNA) where: Base-Base interactions energy: -113.502 where: short stacking energy: -47.221 Base-Backbone interact. energy: -0.035 local terms energy: -67.217298 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -17.221 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: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -172.111323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.111323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.111323 (E_RNA) where: Base-Base interactions energy: -96.966 where: short stacking energy: -51.331 Base-Backbone interact. energy: -0.612 local terms energy: -74.532788 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -17.500 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -86.332583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.332583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.332583 (E_RNA) where: Base-Base interactions energy: -39.338 where: short stacking energy: -20.561 Base-Backbone interact. energy: -0.673 local terms energy: -46.321384 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -2.201 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -95.688776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.688776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.688776 (E_RNA) where: Base-Base interactions energy: -33.252 where: short stacking energy: -33.252 Base-Backbone interact. energy: -0.003 local terms energy: -62.433463 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -75.648550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.648550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.648550 (E_RNA) where: Base-Base interactions energy: -21.863 where: short stacking energy: -21.863 Base-Backbone interact. energy: -0.030 local terms energy: -53.754955 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -81.046811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.046811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.046811 (E_RNA) where: Base-Base interactions energy: -29.055 where: short stacking energy: -28.458 Base-Backbone interact. energy: -0.003 local terms energy: -51.988831 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -65.339502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.339502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.339502 (E_RNA) where: Base-Base interactions energy: -20.298 where: short stacking energy: -14.094 Base-Backbone interact. energy: -0.221 local terms energy: -44.820552 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -9.014 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -211.953696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.953696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.953696 (E_RNA) where: Base-Base interactions energy: -136.672 where: short stacking energy: -58.895 Base-Backbone interact. energy: -0.004 local terms energy: -75.277297 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -17.320 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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -174.836546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.836546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.836546 (E_RNA) where: Base-Base interactions energy: -108.891 where: short stacking energy: -43.890 Base-Backbone interact. energy: -0.057 local terms energy: -65.888934 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -12.270 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -195.757123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.757123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.757123 (E_RNA) where: Base-Base interactions energy: -131.936 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.002 local terms energy: -63.819693 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -167.794178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.794178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.794178 (E_RNA) where: Base-Base interactions energy: -102.507 where: short stacking energy: -53.212 Base-Backbone interact. energy: -0.059 local terms energy: -65.228487 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -14.243 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: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -163.696247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.696247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.696247 (E_RNA) where: Base-Base interactions energy: -97.690 where: short stacking energy: -45.969 Base-Backbone interact. energy: -0.733 local terms energy: -65.273465 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -84.961487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.961487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.961487 (E_RNA) where: Base-Base interactions energy: -35.540 where: short stacking energy: -30.909 Base-Backbone interact. energy: 0.564 local terms energy: -49.985391 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -82.848436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.848436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.848436 (E_RNA) where: Base-Base interactions energy: -24.239 where: short stacking energy: -24.239 Base-Backbone interact. energy: -0.070 local terms energy: -58.539372 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -82.756679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.756679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.756679 (E_RNA) where: Base-Base interactions energy: -19.972 where: short stacking energy: -18.896 Base-Backbone interact. energy: -0.127 local terms energy: -62.657938 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -79.306177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.306177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.306177 (E_RNA) where: Base-Base interactions energy: -24.576 where: short stacking energy: -23.353 Base-Backbone interact. energy: -0.380 local terms energy: -54.350878 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -64.544498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.544498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.544498 (E_RNA) where: Base-Base interactions energy: -21.809 where: short stacking energy: -21.559 Base-Backbone interact. energy: -0.096 local terms energy: -42.640186 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: 3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -219.243096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.243096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.243096 (E_RNA) where: Base-Base interactions energy: -147.209 where: short stacking energy: -67.373 Base-Backbone interact. energy: -0.019 local terms energy: -72.015095 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -197.776125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.776125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.776125 (E_RNA) where: Base-Base interactions energy: -131.318 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.223 local terms energy: -66.234963 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -12.972 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: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -187.614483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.614483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.614483 (E_RNA) where: Base-Base interactions energy: -119.290 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.397 local terms energy: -67.926881 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -11.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -190.256341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.256341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.256341 (E_RNA) where: Base-Base interactions energy: -120.687 where: short stacking energy: -60.792 Base-Backbone interact. energy: -0.071 local terms energy: -69.498611 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -164.807873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.807873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.807873 (E_RNA) where: Base-Base interactions energy: -103.818 where: short stacking energy: -43.193 Base-Backbone interact. energy: -0.213 local terms energy: -60.777639 where: bonds (distance) C4'-P energy: -8.903 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -90.396909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.396909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.396909 (E_RNA) where: Base-Base interactions energy: -31.148 where: short stacking energy: -20.602 Base-Backbone interact. energy: -0.033 local terms energy: -59.216306 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -129.364147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364147 (E_RNA) where: Base-Base interactions energy: -78.036 where: short stacking energy: -33.534 Base-Backbone interact. energy: 0.945 local terms energy: -52.272381 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -74.105814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.105814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.105814 (E_RNA) where: Base-Base interactions energy: -21.374 where: short stacking energy: -21.322 Base-Backbone interact. energy: -0.268 local terms energy: -52.463887 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -73.458133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.458133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.458133 (E_RNA) where: Base-Base interactions energy: -22.808 where: short stacking energy: -21.040 Base-Backbone interact. energy: -0.062 local terms energy: -50.588077 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -72.728411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.728411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.728411 (E_RNA) where: Base-Base interactions energy: -22.959 where: short stacking energy: -15.506 Base-Backbone interact. energy: -0.082 local terms energy: -49.687876 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -10.009 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -8.433 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: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -214.257726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.257726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.257726 (E_RNA) where: Base-Base interactions energy: -141.663 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.028 local terms energy: -72.566831 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -15.315 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -213.142936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.142936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.142936 (E_RNA) where: Base-Base interactions energy: -136.681 where: short stacking energy: -56.755 Base-Backbone interact. energy: -0.018 local terms energy: -76.443828 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -189.492409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.492409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.492409 (E_RNA) where: Base-Base interactions energy: -118.581 where: short stacking energy: -49.576 Base-Backbone interact. energy: -1.596 local terms energy: -69.315264 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -195.916359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.916359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.916359 (E_RNA) where: Base-Base interactions energy: -129.941 where: short stacking energy: -57.527 Base-Backbone interact. energy: -0.700 local terms energy: -65.275959 where: bonds (distance) C4'-P energy: -8.547 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -159.630277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.630277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.630277 (E_RNA) where: Base-Base interactions energy: -97.158 where: short stacking energy: -42.570 Base-Backbone interact. energy: -0.087 local terms energy: -62.385245 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -6.116 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: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -88.830832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.830832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.830832 (E_RNA) where: Base-Base interactions energy: -36.660 where: short stacking energy: -24.874 Base-Backbone interact. energy: -0.003 local terms energy: -52.167632 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: 2.369 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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -129.041199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.041199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.041199 (E_RNA) where: Base-Base interactions energy: -73.476 where: short stacking energy: -32.194 Base-Backbone interact. energy: -0.760 local terms energy: -54.804634 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -81.706024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.706024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.706024 (E_RNA) where: Base-Base interactions energy: -32.612 where: short stacking energy: -25.899 Base-Backbone interact. energy: -0.338 local terms energy: -48.755725 where: bonds (distance) C4'-P energy: -9.120 bonds (distance) P-C4' energy: -9.681 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -86.267808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.267808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.267808 (E_RNA) where: Base-Base interactions energy: -42.003 where: short stacking energy: -20.225 Base-Backbone interact. energy: 0.761 local terms energy: -45.026356 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -9.639 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -70.481600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.481600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.481600 (E_RNA) where: Base-Base interactions energy: -18.802 where: short stacking energy: -18.802 Base-Backbone interact. energy: 0.680 local terms energy: -52.358650 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -10.099 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: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -212.314534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.314534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.314534 (E_RNA) where: Base-Base interactions energy: -145.368 where: short stacking energy: -59.236 Base-Backbone interact. energy: -0.005 local terms energy: -66.941579 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -14.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -199.965442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.965442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.965442 (E_RNA) where: Base-Base interactions energy: -127.420 where: short stacking energy: -57.310 Base-Backbone interact. energy: -0.338 local terms energy: -72.207998 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -183.425716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.425716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.425716 (E_RNA) where: Base-Base interactions energy: -109.980 where: short stacking energy: -54.308 Base-Backbone interact. energy: -0.182 local terms energy: -73.263655 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -12.297 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -180.204925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.204925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.204925 (E_RNA) where: Base-Base interactions energy: -117.232 where: short stacking energy: -45.717 Base-Backbone interact. energy: -0.237 local terms energy: -62.736442 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -192.043289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.043289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.043289 (E_RNA) where: Base-Base interactions energy: -127.838 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.003 local terms energy: -64.201835 where: bonds (distance) C4'-P energy: -7.889 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -171.545730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.545730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.545730 (E_RNA) where: Base-Base interactions energy: -101.376 where: short stacking energy: -36.781 Base-Backbone interact. energy: -1.505 local terms energy: -68.664130 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -93.476220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.476220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.476220 (E_RNA) where: Base-Base interactions energy: -53.826 where: short stacking energy: -33.192 Base-Backbone interact. energy: -0.272 local terms energy: -39.378639 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -5.841 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -1.224 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: 81 Temperature: 1.250000 Total energy: -76.648884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.648884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.648884 (E_RNA) where: Base-Base interactions energy: -20.536 where: short stacking energy: -15.462 Base-Backbone interact. energy: -0.939 local terms energy: -55.174190 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -97.080515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.080515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.080515 (E_RNA) where: Base-Base interactions energy: -44.678 where: short stacking energy: -29.047 Base-Backbone interact. energy: -0.346 local terms energy: -52.056900 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -74.790366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.790366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.790366 (E_RNA) where: Base-Base interactions energy: -28.020 where: short stacking energy: -11.482 Base-Backbone interact. energy: -0.175 local terms energy: -46.594507 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: 5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -222.753819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.753819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.753819 (E_RNA) where: Base-Base interactions energy: -143.727 where: short stacking energy: -58.874 Base-Backbone interact. energy: -0.004 local terms energy: -79.022968 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -215.254709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.254709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.254709 (E_RNA) where: Base-Base interactions energy: -140.845 where: short stacking energy: -63.269 Base-Backbone interact. energy: 0.761 local terms energy: -75.170888 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -187.222967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.222967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.222967 (E_RNA) where: Base-Base interactions energy: -120.872 where: short stacking energy: -49.632 Base-Backbone interact. energy: -1.126 local terms energy: -65.224731 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -177.024412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.024412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.024412 (E_RNA) where: Base-Base interactions energy: -109.107 where: short stacking energy: -49.253 Base-Backbone interact. energy: -0.099 local terms energy: -67.818337 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -156.679662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.679662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.679662 (E_RNA) where: Base-Base interactions energy: -94.847 where: short stacking energy: -49.430 Base-Backbone interact. energy: -0.523 local terms energy: -61.309138 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -170.224573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.224573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.224573 (E_RNA) where: Base-Base interactions energy: -104.449 where: short stacking energy: -42.615 Base-Backbone interact. energy: 1.489 local terms energy: -67.264305 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -78.327048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.327048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.327048 (E_RNA) where: Base-Base interactions energy: -25.358 where: short stacking energy: -22.342 Base-Backbone interact. energy: -0.192 local terms energy: -52.776746 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -2.635 tors. eta vs tors. theta energy: -5.114 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: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -85.667694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.667694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.667694 (E_RNA) where: Base-Base interactions energy: -35.040 where: short stacking energy: -17.937 Base-Backbone interact. energy: -0.882 local terms energy: -49.746445 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -87.678610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.678610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.678610 (E_RNA) where: Base-Base interactions energy: -41.943 where: short stacking energy: -26.937 Base-Backbone interact. energy: -0.064 local terms energy: -45.671639 where: bonds (distance) C4'-P energy: -4.726 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -70.169299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.169299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.169299 (E_RNA) where: Base-Base interactions energy: -21.272 where: short stacking energy: -22.172 Base-Backbone interact. energy: -0.603 local terms energy: -48.294434 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -2.520 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: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -211.905036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.905036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.905036 (E_RNA) where: Base-Base interactions energy: -136.661 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.005 local terms energy: -75.238503 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -201.278092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.278092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.278092 (E_RNA) where: Base-Base interactions energy: -125.678 where: short stacking energy: -57.525 Base-Backbone interact. energy: -0.004 local terms energy: -75.596151 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -192.503035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.503035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.503035 (E_RNA) where: Base-Base interactions energy: -120.138 where: short stacking energy: -54.430 Base-Backbone interact. energy: -0.309 local terms energy: -72.055954 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -186.911774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.911774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.911774 (E_RNA) where: Base-Base interactions energy: -117.420 where: short stacking energy: -47.507 Base-Backbone interact. energy: -0.237 local terms energy: -69.254989 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -149.795638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.795638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.795638 (E_RNA) where: Base-Base interactions energy: -80.408 where: short stacking energy: -42.419 Base-Backbone interact. energy: -0.942 local terms energy: -68.446108 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -89.852986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.852986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.852986 (E_RNA) where: Base-Base interactions energy: -43.068 where: short stacking energy: -27.654 Base-Backbone interact. energy: -0.172 local terms energy: -46.612166 where: bonds (distance) C4'-P energy: -7.150 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -8.570 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -155.601379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.601379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.601379 (E_RNA) where: Base-Base interactions energy: -99.073 where: short stacking energy: -41.626 Base-Backbone interact. energy: -1.685 local terms energy: -54.843449 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -92.808518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.808518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.808518 (E_RNA) where: Base-Base interactions energy: -36.967 where: short stacking energy: -33.622 Base-Backbone interact. energy: -0.058 local terms energy: -55.783331 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -6.000 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -79.039590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.039590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.039590 (E_RNA) where: Base-Base interactions energy: -31.845 where: short stacking energy: -17.041 Base-Backbone interact. energy: -0.175 local terms energy: -47.019034 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -6.997 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -7.622 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -75.855569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.855569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.855569 (E_RNA) where: Base-Base interactions energy: -35.518 where: short stacking energy: -13.635 Base-Backbone interact. energy: 0.433 local terms energy: -40.770252 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -209.043886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.043886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.043886 (E_RNA) where: Base-Base interactions energy: -134.084 where: short stacking energy: -50.386 Base-Backbone interact. energy: -0.095 local terms energy: -74.864896 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -19.910 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: 84 Temperature: 0.950000 Total energy: -207.049382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.049382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.049382 (E_RNA) where: Base-Base interactions energy: -128.421 where: short stacking energy: -63.925 Base-Backbone interact. energy: -0.001 local terms energy: -78.627653 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -197.504358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.504358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.504358 (E_RNA) where: Base-Base interactions energy: -120.743 where: short stacking energy: -50.291 Base-Backbone interact. energy: -0.790 local terms energy: -75.971727 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -11.292 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: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -166.261108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.261108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.261108 (E_RNA) where: Base-Base interactions energy: -114.844 where: short stacking energy: -34.155 Base-Backbone interact. energy: -0.197 local terms energy: -51.220460 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -132.223546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.223546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.223546 (E_RNA) where: Base-Base interactions energy: -77.946 where: short stacking energy: -34.459 Base-Backbone interact. energy: -0.476 local terms energy: -53.801235 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -6.797 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -99.236608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.236608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.236608 (E_RNA) where: Base-Base interactions energy: -49.106 where: short stacking energy: -31.294 Base-Backbone interact. energy: 2.470 local terms energy: -52.600904 where: bonds (distance) C4'-P energy: -9.612 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -5.835 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -158.970070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.970070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.970070 (E_RNA) where: Base-Base interactions energy: -109.974 where: short stacking energy: -39.746 Base-Backbone interact. energy: 0.615 local terms energy: -49.610728 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -74.631846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.631846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.631846 (E_RNA) where: Base-Base interactions energy: -34.342 where: short stacking energy: -25.132 Base-Backbone interact. energy: -0.063 local terms energy: -40.226314 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -9.057 flat angles C4'-P-C4' energy: -10.153 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -97.191131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.191131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.191131 (E_RNA) where: Base-Base interactions energy: -37.296 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.057 local terms energy: -59.838458 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -9.759 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -85.766316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.766316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.766316 (E_RNA) where: Base-Base interactions energy: -36.949 where: short stacking energy: -24.089 Base-Backbone interact. energy: -1.118 local terms energy: -47.698720 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -211.355590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.355590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.355590 (E_RNA) where: Base-Base interactions energy: -134.551 where: short stacking energy: -52.598 Base-Backbone interact. energy: -0.058 local terms energy: -76.746627 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -191.135534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.135534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.135534 (E_RNA) where: Base-Base interactions energy: -123.631 where: short stacking energy: -59.292 Base-Backbone interact. energy: -0.013 local terms energy: -67.491411 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -17.464 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -191.987841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.987841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.987841 (E_RNA) where: Base-Base interactions energy: -122.367 where: short stacking energy: -65.316 Base-Backbone interact. energy: -0.020 local terms energy: -69.601050 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -188.020320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.020320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.020320 (E_RNA) where: Base-Base interactions energy: -120.012 where: short stacking energy: -52.867 Base-Backbone interact. energy: -0.009 local terms energy: -67.999925 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -13.481 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -138.447737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.447737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.447737 (E_RNA) where: Base-Base interactions energy: -79.364 where: short stacking energy: -31.885 Base-Backbone interact. energy: -0.954 local terms energy: -58.130040 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -155.125345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.125345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.125345 (E_RNA) where: Base-Base interactions energy: -95.814 where: short stacking energy: -36.553 Base-Backbone interact. energy: 1.893 local terms energy: -61.204237 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -13.887 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -85.008641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.008641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.008641 (E_RNA) where: Base-Base interactions energy: -38.833 where: short stacking energy: -25.033 Base-Backbone interact. energy: -0.200 local terms energy: -45.976325 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -84.183893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.183893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.183893 (E_RNA) where: Base-Base interactions energy: -31.323 where: short stacking energy: -26.343 Base-Backbone interact. energy: -0.019 local terms energy: -52.841880 where: bonds (distance) C4'-P energy: -8.841 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -72.188936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.188936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.188936 (E_RNA) where: Base-Base interactions energy: -23.731 where: short stacking energy: -19.349 Base-Backbone interact. energy: -0.104 local terms energy: -48.353518 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -72.521921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.521921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.521921 (E_RNA) where: Base-Base interactions energy: -19.413 where: short stacking energy: -19.670 Base-Backbone interact. energy: -0.016 local terms energy: -53.093431 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -6.179 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: 86 Temperature: 0.900000 Total energy: -193.385197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.385197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.385197 (E_RNA) where: Base-Base interactions energy: -118.048 where: short stacking energy: -51.746 Base-Backbone interact. energy: -0.000 local terms energy: -75.336894 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -212.571119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.571119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.571119 (E_RNA) where: Base-Base interactions energy: -138.844 where: short stacking energy: -51.149 Base-Backbone interact. energy: -0.004 local terms energy: -73.722945 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -17.661 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: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -183.843155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.843155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.843155 (E_RNA) where: Base-Base interactions energy: -112.774 where: short stacking energy: -52.435 Base-Backbone interact. energy: -1.663 local terms energy: -69.405721 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -195.731829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.731829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.731829 (E_RNA) where: Base-Base interactions energy: -120.327 where: short stacking energy: -55.708 Base-Backbone interact. energy: -0.098 local terms energy: -75.306579 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -15.620 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: 86 Temperature: 1.100000 Total energy: -170.708652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.708652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.708652 (E_RNA) where: Base-Base interactions energy: -112.575 where: short stacking energy: -37.474 Base-Backbone interact. energy: -0.750 local terms energy: -57.384337 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -7.857 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: 86 Temperature: 1.150000 Total energy: -139.020316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.020316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.020316 (E_RNA) where: Base-Base interactions energy: -79.679 where: short stacking energy: -44.809 Base-Backbone interact. energy: -0.153 local terms energy: -59.188385 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -80.132815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.132815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.132815 (E_RNA) where: Base-Base interactions energy: -36.840 where: short stacking energy: -28.632 Base-Backbone interact. energy: -0.010 local terms energy: -43.283282 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -3.799 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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -93.098428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.098428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.098428 (E_RNA) where: Base-Base interactions energy: -54.178 where: short stacking energy: -23.872 Base-Backbone interact. energy: -0.698 local terms energy: -38.222698 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: 4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -81.716388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.716388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.716388 (E_RNA) where: Base-Base interactions energy: -32.422 where: short stacking energy: -24.924 Base-Backbone interact. energy: -0.029 local terms energy: -49.265453 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: 3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -83.179958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.179958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.179958 (E_RNA) where: Base-Base interactions energy: -42.317 where: short stacking energy: -14.374 Base-Backbone interact. energy: -0.161 local terms energy: -40.702263 where: bonds (distance) C4'-P energy: -4.406 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -7.729 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -206.112601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.112601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.112601 (E_RNA) where: Base-Base interactions energy: -127.089 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.069 local terms energy: -78.954116 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -17.655 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: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -205.917590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.917590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.917590 (E_RNA) where: Base-Base interactions energy: -136.942 where: short stacking energy: -55.887 Base-Backbone interact. energy: -0.012 local terms energy: -68.963562 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -185.762233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.762233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.762233 (E_RNA) where: Base-Base interactions energy: -119.160 where: short stacking energy: -59.043 Base-Backbone interact. energy: -0.022 local terms energy: -66.580071 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -17.799 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -199.923383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.923383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.923383 (E_RNA) where: Base-Base interactions energy: -127.329 where: short stacking energy: -52.645 Base-Backbone interact. energy: -0.415 local terms energy: -72.179856 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -183.013155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.013155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.013155 (E_RNA) where: Base-Base interactions energy: -113.604 where: short stacking energy: -51.958 Base-Backbone interact. energy: -0.064 local terms energy: -69.345734 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -17.496 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -140.521056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.521056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.521056 (E_RNA) where: Base-Base interactions energy: -73.991 where: short stacking energy: -37.444 Base-Backbone interact. energy: -0.060 local terms energy: -66.470466 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -79.157652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.157652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.157652 (E_RNA) where: Base-Base interactions energy: -34.332 where: short stacking energy: -23.091 Base-Backbone interact. energy: 0.948 local terms energy: -45.773967 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -7.259 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -1.026 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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -87.016420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.016420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.016420 (E_RNA) where: Base-Base interactions energy: -27.130 where: short stacking energy: -15.238 Base-Backbone interact. energy: -0.111 local terms energy: -59.774747 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -106.139562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.139562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.139562 (E_RNA) where: Base-Base interactions energy: -56.543 where: short stacking energy: -26.892 Base-Backbone interact. energy: -0.097 local terms energy: -49.499248 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -75.540612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.540612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.540612 (E_RNA) where: Base-Base interactions energy: -22.223 where: short stacking energy: -21.057 Base-Backbone interact. energy: 0.087 local terms energy: -53.404227 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -207.739071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.739071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.739071 (E_RNA) where: Base-Base interactions energy: -127.245 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.006 local terms energy: -80.488057 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -18.352 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: 88 Temperature: 0.950000 Total energy: -202.881166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.881166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.881166 (E_RNA) where: Base-Base interactions energy: -131.976 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.004 local terms energy: -70.901269 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -195.871636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.871636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.871636 (E_RNA) where: Base-Base interactions energy: -129.507 where: short stacking energy: -58.841 Base-Backbone interact. energy: -0.002 local terms energy: -66.362608 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -8.319 flat angles P-C4'-P energy: -11.937 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -182.191307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.191307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.191307 (E_RNA) where: Base-Base interactions energy: -117.251 where: short stacking energy: -54.160 Base-Backbone interact. energy: 0.964 local terms energy: -65.904489 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -13.882 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -197.972742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.972742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.972742 (E_RNA) where: Base-Base interactions energy: -124.181 where: short stacking energy: -58.236 Base-Backbone interact. energy: -0.091 local terms energy: -73.700865 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -129.940993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.940993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.940993 (E_RNA) where: Base-Base interactions energy: -75.560 where: short stacking energy: -39.512 Base-Backbone interact. energy: 1.468 local terms energy: -55.849404 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -9.613 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -80.102694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.102694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.102694 (E_RNA) where: Base-Base interactions energy: -25.494 where: short stacking energy: -25.361 Base-Backbone interact. energy: -0.608 local terms energy: -54.000332 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -89.650667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.650667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.650667 (E_RNA) where: Base-Base interactions energy: -39.165 where: short stacking energy: -39.165 Base-Backbone interact. energy: -0.235 local terms energy: -50.251010 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -2.259 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -106.795961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.795961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.795961 (E_RNA) where: Base-Base interactions energy: -58.916 where: short stacking energy: -24.804 Base-Backbone interact. energy: -1.620 local terms energy: -46.260166 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -63.712811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.712811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.712811 (E_RNA) where: Base-Base interactions energy: -16.586 where: short stacking energy: -12.577 Base-Backbone interact. energy: -0.925 local terms energy: -46.201045 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -7.403 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: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -210.726609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.726609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.726609 (E_RNA) where: Base-Base interactions energy: -134.448 where: short stacking energy: -64.939 Base-Backbone interact. energy: -0.010 local terms energy: -76.269376 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -17.750 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -203.241351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.241351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.241351 (E_RNA) where: Base-Base interactions energy: -124.807 where: short stacking energy: -55.830 Base-Backbone interact. energy: -0.042 local terms energy: -78.392522 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -20.374 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -195.692031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.692031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.692031 (E_RNA) where: Base-Base interactions energy: -124.085 where: short stacking energy: -55.173 Base-Backbone interact. energy: 0.490 local terms energy: -72.096768 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -187.033565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.033565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.033565 (E_RNA) where: Base-Base interactions energy: -113.925 where: short stacking energy: -52.316 Base-Backbone interact. energy: -0.539 local terms energy: -72.569390 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -177.733624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.733624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.733624 (E_RNA) where: Base-Base interactions energy: -112.734 where: short stacking energy: -49.206 Base-Backbone interact. energy: 0.242 local terms energy: -65.241040 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -91.378406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.378406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.378406 (E_RNA) where: Base-Base interactions energy: -35.901 where: short stacking energy: -35.901 Base-Backbone interact. energy: -0.575 local terms energy: -54.902855 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -5.684 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -81.484363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.484363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.484363 (E_RNA) where: Base-Base interactions energy: -31.185 where: short stacking energy: -21.942 Base-Backbone interact. energy: 0.614 local terms energy: -50.913498 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -83.741057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.741057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.741057 (E_RNA) where: Base-Base interactions energy: -36.105 where: short stacking energy: -19.753 Base-Backbone interact. energy: 1.443 local terms energy: -49.079521 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -2.250 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: 89 Temperature: 1.300000 Total energy: -76.621156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.621156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.621156 (E_RNA) where: Base-Base interactions energy: -18.930 where: short stacking energy: -15.070 Base-Backbone interact. energy: 1.404 local terms energy: -59.095459 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -73.696779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.696779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.696779 (E_RNA) where: Base-Base interactions energy: -26.482 where: short stacking energy: -20.807 Base-Backbone interact. energy: -1.822 local terms energy: -45.392635 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -218.747346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.747346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.747346 (E_RNA) where: Base-Base interactions energy: -135.270 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.038 local terms energy: -83.439289 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -205.680892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.680892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.680892 (E_RNA) where: Base-Base interactions energy: -126.022 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.002 local terms energy: -79.656206 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -189.683777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.683777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.683777 (E_RNA) where: Base-Base interactions energy: -128.984 where: short stacking energy: -57.717 Base-Backbone interact. energy: -0.029 local terms energy: -60.670135 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -187.650767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.650767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.650767 (E_RNA) where: Base-Base interactions energy: -112.804 where: short stacking energy: -58.061 Base-Backbone interact. energy: -0.068 local terms energy: -74.778544 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -159.980802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.980802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.980802 (E_RNA) where: Base-Base interactions energy: -105.921 where: short stacking energy: -38.717 Base-Backbone interact. energy: -0.612 local terms energy: -53.448371 where: bonds (distance) C4'-P energy: -8.523 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -88.593944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.593944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.593944 (E_RNA) where: Base-Base interactions energy: -32.290 where: short stacking energy: -31.056 Base-Backbone interact. energy: -0.146 local terms energy: -56.158446 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -9.266 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -85.134963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.134963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.134963 (E_RNA) where: Base-Base interactions energy: -31.733 where: short stacking energy: -31.733 Base-Backbone interact. energy: -0.219 local terms energy: -53.182741 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -97.901485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.901485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.901485 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.166 local terms energy: -54.024468 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -81.852050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.852050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.852050 (E_RNA) where: Base-Base interactions energy: -31.282 where: short stacking energy: -26.411 Base-Backbone interact. energy: -0.195 local terms energy: -50.375411 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -76.280597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.280597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.280597 (E_RNA) where: Base-Base interactions energy: -27.170 where: short stacking energy: -27.170 Base-Backbone interact. energy: -0.288 local terms energy: -48.822873 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -10.771 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: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -207.727079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.727079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.727079 (E_RNA) where: Base-Base interactions energy: -129.346 where: short stacking energy: -63.088 Base-Backbone interact. energy: -0.000 local terms energy: -78.380783 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -198.154940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.154940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.154940 (E_RNA) where: Base-Base interactions energy: -127.081 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.075 local terms energy: -70.999024 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -194.408314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.408314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.408314 (E_RNA) where: Base-Base interactions energy: -121.973 where: short stacking energy: -55.230 Base-Backbone interact. energy: -0.810 local terms energy: -71.625537 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -185.702265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.702265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.702265 (E_RNA) where: Base-Base interactions energy: -123.775 where: short stacking energy: -39.973 Base-Backbone interact. energy: -0.495 local terms energy: -61.432826 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -178.644594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.644594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.644594 (E_RNA) where: Base-Base interactions energy: -108.962 where: short stacking energy: -50.149 Base-Backbone interact. energy: -0.047 local terms energy: -69.636476 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -93.008070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.008070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.008070 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -27.006 Base-Backbone interact. energy: -0.004 local terms energy: -59.646570 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -91.057049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.057049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.057049 (E_RNA) where: Base-Base interactions energy: -34.193 where: short stacking energy: -15.534 Base-Backbone interact. energy: -0.134 local terms energy: -56.729646 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -6.088 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: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -75.610078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.610078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.610078 (E_RNA) where: Base-Base interactions energy: -30.470 where: short stacking energy: -24.269 Base-Backbone interact. energy: -0.562 local terms energy: -44.577908 where: bonds (distance) C4'-P energy: -8.224 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -82.323184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.323184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.323184 (E_RNA) where: Base-Base interactions energy: -39.791 where: short stacking energy: -13.289 Base-Backbone interact. energy: -0.921 local terms energy: -41.611538 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -6.073 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: 0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -70.011733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.011733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.011733 (E_RNA) where: Base-Base interactions energy: -22.965 where: short stacking energy: -19.152 Base-Backbone interact. energy: -0.091 local terms energy: -46.955981 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -8.269 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: 2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -210.275912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.275912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.275912 (E_RNA) where: Base-Base interactions energy: -131.448 where: short stacking energy: -60.987 Base-Backbone interact. energy: -0.007 local terms energy: -78.821355 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -17.869 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: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -197.135395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.135395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.135395 (E_RNA) where: Base-Base interactions energy: -120.951 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.004 local terms energy: -76.180415 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -16.972 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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -197.305132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.305132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.305132 (E_RNA) where: Base-Base interactions energy: -126.958 where: short stacking energy: -60.328 Base-Backbone interact. energy: -0.003 local terms energy: -70.343707 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -183.217938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.217938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.217938 (E_RNA) where: Base-Base interactions energy: -121.149 where: short stacking energy: -44.146 Base-Backbone interact. energy: -0.842 local terms energy: -61.226455 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -203.968704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.968704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.968704 (E_RNA) where: Base-Base interactions energy: -134.043 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.757 local terms energy: -69.168775 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -122.200827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.200827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.200827 (E_RNA) where: Base-Base interactions energy: -66.540 where: short stacking energy: -35.522 Base-Backbone interact. energy: -0.994 local terms energy: -54.666253 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -78.201884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.201884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.201884 (E_RNA) where: Base-Base interactions energy: -28.824 where: short stacking energy: -17.342 Base-Backbone interact. energy: -0.867 local terms energy: -48.511374 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -5.927 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -87.633302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.633302 (E_RNA) where: Base-Base interactions energy: -29.963 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.135 local terms energy: -57.535441 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -73.242826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.242826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.242826 (E_RNA) where: Base-Base interactions energy: -29.186 where: short stacking energy: -20.293 Base-Backbone interact. energy: -0.177 local terms energy: -43.878999 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -72.299718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.299718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.299718 (E_RNA) where: Base-Base interactions energy: -29.476 where: short stacking energy: -25.299 Base-Backbone interact. energy: -1.378 local terms energy: -41.445818 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -0.030 tors. eta vs tors. theta energy: -3.127 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -213.649074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.649074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.649074 (E_RNA) where: Base-Base interactions energy: -135.110 where: short stacking energy: -62.518 Base-Backbone interact. energy: -0.387 local terms energy: -78.152348 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -19.921 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -200.329561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.329561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.329561 (E_RNA) where: Base-Base interactions energy: -131.640 where: short stacking energy: -48.078 Base-Backbone interact. energy: -0.284 local terms energy: -68.405325 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -13.787 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -199.446295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.446295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.446295 (E_RNA) where: Base-Base interactions energy: -126.929 where: short stacking energy: -61.961 Base-Backbone interact. energy: -0.306 local terms energy: -72.211661 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -11.233 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -205.117670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.117670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.117670 (E_RNA) where: Base-Base interactions energy: -129.936 where: short stacking energy: -52.801 Base-Backbone interact. energy: -0.007 local terms energy: -75.174714 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -181.248355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.248355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.248355 (E_RNA) where: Base-Base interactions energy: -109.920 where: short stacking energy: -53.445 Base-Backbone interact. energy: -0.381 local terms energy: -70.947279 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -15.394 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: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -93.454903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.454903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.454903 (E_RNA) where: Base-Base interactions energy: -44.918 where: short stacking energy: -32.976 Base-Backbone interact. energy: -0.116 local terms energy: -48.420969 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -93.661655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.661655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.661655 (E_RNA) where: Base-Base interactions energy: -35.595 where: short stacking energy: -21.681 Base-Backbone interact. energy: -0.928 local terms energy: -57.139009 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -93.491245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.491245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.491245 (E_RNA) where: Base-Base interactions energy: -48.111 where: short stacking energy: -17.051 Base-Backbone interact. energy: -0.875 local terms energy: -44.505043 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -5.897 flat angles P-C4'-P energy: -9.500 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -76.863792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.863792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.863792 (E_RNA) where: Base-Base interactions energy: -23.764 where: short stacking energy: -17.515 Base-Backbone interact. energy: -0.586 local terms energy: -52.514294 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -0.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -77.996512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.996512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.996512 (E_RNA) where: Base-Base interactions energy: -23.692 where: short stacking energy: -14.606 Base-Backbone interact. energy: -0.758 local terms energy: -53.546045 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -11.202 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: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -202.632553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.632553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.632553 (E_RNA) where: Base-Base interactions energy: -137.582 where: short stacking energy: -57.867 Base-Backbone interact. energy: -0.099 local terms energy: -64.951341 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -211.111703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.111703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.111703 (E_RNA) where: Base-Base interactions energy: -135.026 where: short stacking energy: -61.185 Base-Backbone interact. energy: -0.043 local terms energy: -76.043370 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -194.496720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.496720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.496720 (E_RNA) where: Base-Base interactions energy: -115.591 where: short stacking energy: -58.219 Base-Backbone interact. energy: -0.035 local terms energy: -78.871446 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -19.505 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: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -201.404205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.404205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.404205 (E_RNA) where: Base-Base interactions energy: -130.120 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.052 local terms energy: -71.232290 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -10.477 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -162.428668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.428668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.428668 (E_RNA) where: Base-Base interactions energy: -97.671 where: short stacking energy: -36.599 Base-Backbone interact. energy: -0.312 local terms energy: -64.445093 where: bonds (distance) C4'-P energy: -10.014 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -90.867515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.867515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.867515 (E_RNA) where: Base-Base interactions energy: -34.188 where: short stacking energy: -22.660 Base-Backbone interact. energy: 1.487 local terms energy: -58.166561 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.917 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -90.239797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.239797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.239797 (E_RNA) where: Base-Base interactions energy: -50.722 where: short stacking energy: -26.321 Base-Backbone interact. energy: 0.005 local terms energy: -39.522217 where: bonds (distance) C4'-P energy: -6.107 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -4.734 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -79.505413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.505413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.505413 (E_RNA) where: Base-Base interactions energy: -23.529 where: short stacking energy: -23.529 Base-Backbone interact. energy: -0.038 local terms energy: -55.937923 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -72.035066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.035066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.035066 (E_RNA) where: Base-Base interactions energy: -17.273 where: short stacking energy: -13.037 Base-Backbone interact. energy: -0.112 local terms energy: -54.650736 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -9.727 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -67.059357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.059357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.059357 (E_RNA) where: Base-Base interactions energy: -18.120 where: short stacking energy: -15.544 Base-Backbone interact. energy: -0.154 local terms energy: -48.785322 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -7.186 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: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -202.801954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.801954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.801954 (E_RNA) where: Base-Base interactions energy: -132.611 where: short stacking energy: -47.863 Base-Backbone interact. energy: -0.315 local terms energy: -69.875845 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -213.846737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.846737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.846737 (E_RNA) where: Base-Base interactions energy: -137.765 where: short stacking energy: -61.537 Base-Backbone interact. energy: 2.585 local terms energy: -78.666242 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -17.195 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: 95 Temperature: 1.000000 Total energy: -189.166881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.166881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.166881 (E_RNA) where: Base-Base interactions energy: -121.096 where: short stacking energy: -58.318 Base-Backbone interact. energy: -0.740 local terms energy: -67.330242 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -188.872458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.872458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.872458 (E_RNA) where: Base-Base interactions energy: -115.202 where: short stacking energy: -53.805 Base-Backbone interact. energy: -0.002 local terms energy: -73.669204 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -15.574 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -194.531943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.531943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.531943 (E_RNA) where: Base-Base interactions energy: -122.103 where: short stacking energy: -53.613 Base-Backbone interact. energy: -0.096 local terms energy: -72.332402 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -10.444 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -97.491111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.491111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.491111 (E_RNA) where: Base-Base interactions energy: -41.532 where: short stacking energy: -34.072 Base-Backbone interact. energy: -0.033 local terms energy: -55.926343 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -83.159246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.159246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.159246 (E_RNA) where: Base-Base interactions energy: -36.170 where: short stacking energy: -21.718 Base-Backbone interact. energy: -0.368 local terms energy: -46.620931 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -90.756333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.756333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.756333 (E_RNA) where: Base-Base interactions energy: -32.815 where: short stacking energy: -28.486 Base-Backbone interact. energy: -0.742 local terms energy: -57.198917 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -82.302686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.302686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.302686 (E_RNA) where: Base-Base interactions energy: -34.639 where: short stacking energy: -24.103 Base-Backbone interact. energy: -0.101 local terms energy: -47.562399 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -2.915 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -77.568482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.568482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.568482 (E_RNA) where: Base-Base interactions energy: -22.297 where: short stacking energy: -19.651 Base-Backbone interact. energy: -0.382 local terms energy: -54.889374 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -9.341 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -221.538744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.538744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.538744 (E_RNA) where: Base-Base interactions energy: -144.648 where: short stacking energy: -69.222 Base-Backbone interact. energy: -0.062 local terms energy: -76.828795 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -199.866104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.866104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.866104 (E_RNA) where: Base-Base interactions energy: -130.621 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.452 local terms energy: -68.793639 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -11.673 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: 96 Temperature: 1.000000 Total energy: -193.467187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.467187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.467187 (E_RNA) where: Base-Base interactions energy: -123.826 where: short stacking energy: -59.414 Base-Backbone interact. energy: -0.003 local terms energy: -69.638345 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -16.880 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -169.699453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.699453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.699453 (E_RNA) where: Base-Base interactions energy: -111.775 where: short stacking energy: -41.401 Base-Backbone interact. energy: -1.315 local terms energy: -56.609882 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -199.216285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.216285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.216285 (E_RNA) where: Base-Base interactions energy: -128.404 where: short stacking energy: -51.214 Base-Backbone interact. energy: -0.011 local terms energy: -70.801352 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -97.388752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.388752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.388752 (E_RNA) where: Base-Base interactions energy: -44.478 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.120 local terms energy: -52.791176 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -8.992 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -11.424 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: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -99.768819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.768819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.768819 (E_RNA) where: Base-Base interactions energy: -50.954 where: short stacking energy: -30.656 Base-Backbone interact. energy: -0.157 local terms energy: -48.657629 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -3.383 tors. eta vs tors. theta energy: -0.764 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -78.390595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.390595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.390595 (E_RNA) where: Base-Base interactions energy: -24.081 where: short stacking energy: -24.081 Base-Backbone interact. energy: -0.027 local terms energy: -54.282482 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -81.308354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.308354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.308354 (E_RNA) where: Base-Base interactions energy: -40.544 where: short stacking energy: -21.506 Base-Backbone interact. energy: 0.925 local terms energy: -41.689235 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -1.371 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -71.436945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.436945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.436945 (E_RNA) where: Base-Base interactions energy: -23.669 where: short stacking energy: -23.669 Base-Backbone interact. energy: -0.165 local terms energy: -47.602255 where: bonds (distance) C4'-P energy: -7.737 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -219.633538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.633538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.633538 (E_RNA) where: Base-Base interactions energy: -144.395 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.022 local terms energy: -75.216068 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -193.411976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.411976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.411976 (E_RNA) where: Base-Base interactions energy: -122.104 where: short stacking energy: -51.063 Base-Backbone interact. energy: -0.082 local terms energy: -71.225184 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -16.823 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: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -191.328439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.328439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.328439 (E_RNA) where: Base-Base interactions energy: -119.633 where: short stacking energy: -55.680 Base-Backbone interact. energy: -0.432 local terms energy: -71.263306 where: bonds (distance) C4'-P energy: -9.512 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -177.382621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.382621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.382621 (E_RNA) where: Base-Base interactions energy: -113.507 where: short stacking energy: -52.276 Base-Backbone interact. energy: -0.191 local terms energy: -63.684117 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -174.202594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.202594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.202594 (E_RNA) where: Base-Base interactions energy: -111.447 where: short stacking energy: -47.264 Base-Backbone interact. energy: -0.190 local terms energy: -62.564776 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -118.698355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.698355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.698355 (E_RNA) where: Base-Base interactions energy: -74.183 where: short stacking energy: -47.762 Base-Backbone interact. energy: 3.892 local terms energy: -48.406696 where: bonds (distance) C4'-P energy: -6.858 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -8.292 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: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -92.429494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.429494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.429494 (E_RNA) where: Base-Base interactions energy: -36.112 where: short stacking energy: -26.927 Base-Backbone interact. energy: -0.203 local terms energy: -56.113908 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -0.150 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -82.576884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.576884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.576884 (E_RNA) where: Base-Base interactions energy: -24.890 where: short stacking energy: -24.840 Base-Backbone interact. energy: -0.036 local terms energy: -57.650764 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -84.753916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.753916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.753916 (E_RNA) where: Base-Base interactions energy: -26.460 where: short stacking energy: -19.600 Base-Backbone interact. energy: -0.477 local terms energy: -57.816895 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -10.269 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -77.662205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.662205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.662205 (E_RNA) where: Base-Base interactions energy: -27.533 where: short stacking energy: -27.533 Base-Backbone interact. energy: -0.092 local terms energy: -50.036820 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -200.565479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.565479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.565479 (E_RNA) where: Base-Base interactions energy: -127.206 where: short stacking energy: -63.156 Base-Backbone interact. energy: -0.575 local terms energy: -72.785067 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -16.083 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -192.761628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.761628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.761628 (E_RNA) where: Base-Base interactions energy: -123.746 where: short stacking energy: -55.514 Base-Backbone interact. energy: -0.258 local terms energy: -68.757815 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -14.645 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -207.260602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.260602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.260602 (E_RNA) where: Base-Base interactions energy: -130.258 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.058 local terms energy: -76.944754 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -188.534096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.534096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.534096 (E_RNA) where: Base-Base interactions energy: -113.382 where: short stacking energy: -54.482 Base-Backbone interact. energy: -0.275 local terms energy: -74.877282 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -192.549476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.549476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.549476 (E_RNA) where: Base-Base interactions energy: -124.698 where: short stacking energy: -51.949 Base-Backbone interact. energy: -1.326 local terms energy: -66.525215 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -9.981 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -17.357 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -97.830885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.830885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.830885 (E_RNA) where: Base-Base interactions energy: -49.460 where: short stacking energy: -35.136 Base-Backbone interact. energy: -0.111 local terms energy: -48.260245 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -79.713782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.713782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.713782 (E_RNA) where: Base-Base interactions energy: -24.197 where: short stacking energy: -21.749 Base-Backbone interact. energy: -0.514 local terms energy: -55.003044 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -78.009421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.009421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.009421 (E_RNA) where: Base-Base interactions energy: -30.700 where: short stacking energy: -27.761 Base-Backbone interact. energy: -2.248 local terms energy: -45.061427 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -9.547 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -1.481 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: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -84.843652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.843652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.843652 (E_RNA) where: Base-Base interactions energy: -22.220 where: short stacking energy: -24.020 Base-Backbone interact. energy: -0.268 local terms energy: -62.355696 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -3.847 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -83.546721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.546721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.546721 (E_RNA) where: Base-Base interactions energy: -41.456 where: short stacking energy: -37.992 Base-Backbone interact. energy: 1.892 local terms energy: -43.982248 where: bonds (distance) C4'-P energy: -8.001 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -212.022310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.022310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.022310 (E_RNA) where: Base-Base interactions energy: -132.345 where: short stacking energy: -58.764 Base-Backbone interact. energy: -0.002 local terms energy: -79.675688 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -211.366023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.366023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.366023 (E_RNA) where: Base-Base interactions energy: -130.712 where: short stacking energy: -61.171 Base-Backbone interact. energy: 0.198 local terms energy: -80.851987 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -205.797703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.797703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.797703 (E_RNA) where: Base-Base interactions energy: -128.974 where: short stacking energy: -58.144 Base-Backbone interact. energy: -0.686 local terms energy: -76.137143 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -183.809541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.809541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.809541 (E_RNA) where: Base-Base interactions energy: -123.076 where: short stacking energy: -47.244 Base-Backbone interact. energy: -0.087 local terms energy: -60.647020 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -11.221 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -163.252096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.252096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.252096 (E_RNA) where: Base-Base interactions energy: -93.848 where: short stacking energy: -37.982 Base-Backbone interact. energy: 0.052 local terms energy: -69.455690 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -12.823 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -102.446241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.446241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.446241 (E_RNA) where: Base-Base interactions energy: -36.018 where: short stacking energy: -27.079 Base-Backbone interact. energy: -0.938 local terms energy: -65.489671 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -12.576 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -82.187010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.187010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.187010 (E_RNA) where: Base-Base interactions energy: -31.557 where: short stacking energy: -18.841 Base-Backbone interact. energy: -0.037 local terms energy: -50.593013 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -11.136 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: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -87.117069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.117069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.117069 (E_RNA) where: Base-Base interactions energy: -34.530 where: short stacking energy: -24.317 Base-Backbone interact. energy: -0.025 local terms energy: -52.561458 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -6.706 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -70.329397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.329397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.329397 (E_RNA) where: Base-Base interactions energy: -25.258 where: short stacking energy: -21.318 Base-Backbone interact. energy: -0.355 local terms energy: -44.715580 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -7.280 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -5.231 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -68.991970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.991970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.991970 (E_RNA) where: Base-Base interactions energy: -28.479 where: short stacking energy: -17.174 Base-Backbone interact. energy: -0.195 local terms energy: -40.317135 where: bonds (distance) C4'-P energy: -8.654 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -214.062968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.062968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.062968 (E_RNA) where: Base-Base interactions energy: -142.261 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.065 local terms energy: -71.737293 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -210.497162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.497162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.497162 (E_RNA) where: Base-Base interactions energy: -134.063 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.131 local terms energy: -76.303225 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -206.725379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.725379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.725379 (E_RNA) where: Base-Base interactions energy: -132.210 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.346 local terms energy: -74.169593 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -211.408571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.408571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.408571 (E_RNA) where: Base-Base interactions energy: -142.292 where: short stacking energy: -66.544 Base-Backbone interact. energy: 0.911 local terms energy: -70.027935 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -159.297511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.297511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.297511 (E_RNA) where: Base-Base interactions energy: -105.137 where: short stacking energy: -40.503 Base-Backbone interact. energy: 0.883 local terms energy: -55.042657 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -4.562 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -91.217186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.217186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.217186 (E_RNA) where: Base-Base interactions energy: -29.518 where: short stacking energy: -29.518 Base-Backbone interact. energy: 0.059 local terms energy: -61.758949 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -85.221692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.221692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.221692 (E_RNA) where: Base-Base interactions energy: -32.394 where: short stacking energy: -15.279 Base-Backbone interact. energy: 0.932 local terms energy: -53.759696 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -82.082254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.082254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.082254 (E_RNA) where: Base-Base interactions energy: -32.689 where: short stacking energy: -22.144 Base-Backbone interact. energy: -1.025 local terms energy: -48.368112 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -0.568 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -74.419149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.419149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.419149 (E_RNA) where: Base-Base interactions energy: -35.441 where: short stacking energy: -17.656 Base-Backbone interact. energy: -0.190 local terms energy: -38.788695 where: bonds (distance) C4'-P energy: -7.591 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: 4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -79.938039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.938039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.938039 (E_RNA) where: Base-Base interactions energy: -29.403 where: short stacking energy: -16.462 Base-Backbone interact. energy: -0.109 local terms energy: -50.426265 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -210.824999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.824999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.824999 (E_RNA) where: Base-Base interactions energy: -130.793 where: short stacking energy: -54.337 Base-Backbone interact. energy: -0.119 local terms energy: -79.913323 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -207.064304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.064304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.064304 (E_RNA) where: Base-Base interactions energy: -127.385 where: short stacking energy: -64.308 Base-Backbone interact. energy: -0.002 local terms energy: -79.677152 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -193.534150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.534150 (E_RNA) where: Base-Base interactions energy: -119.794 where: short stacking energy: -49.756 Base-Backbone interact. energy: -0.066 local terms energy: -73.674532 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -18.386 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -212.860442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.860442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.860442 (E_RNA) where: Base-Base interactions energy: -140.671 where: short stacking energy: -66.898 Base-Backbone interact. energy: -0.668 local terms energy: -71.521303 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -150.203044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.203044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.203044 (E_RNA) where: Base-Base interactions energy: -95.710 where: short stacking energy: -27.618 Base-Backbone interact. energy: 0.586 local terms energy: -55.078131 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -2.888 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -93.836888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.836888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.836888 (E_RNA) where: Base-Base interactions energy: -42.091 where: short stacking energy: -27.694 Base-Backbone interact. energy: -0.181 local terms energy: -51.564398 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -90.770864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.770864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.770864 (E_RNA) where: Base-Base interactions energy: -43.688 where: short stacking energy: -32.396 Base-Backbone interact. energy: -0.085 local terms energy: -46.998016 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -77.996736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.996736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.996736 (E_RNA) where: Base-Base interactions energy: -42.231 where: short stacking energy: -23.451 Base-Backbone interact. energy: -0.134 local terms energy: -35.631096 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: 0.207 tors. eta vs tors. theta energy: 0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -74.713578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.713578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.713578 (E_RNA) where: Base-Base interactions energy: -25.646 where: short stacking energy: -20.961 Base-Backbone interact. energy: -0.040 local terms energy: -49.027986 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -7.274 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -68.494000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.494000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.494000 (E_RNA) where: Base-Base interactions energy: -29.822 where: short stacking energy: -11.677 Base-Backbone interact. energy: 1.601 local terms energy: -40.272290 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: 4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -218.007483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.007483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.007483 (E_RNA) where: Base-Base interactions energy: -135.815 where: short stacking energy: -49.129 Base-Backbone interact. energy: -0.011 local terms energy: -82.181501 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.694 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: 102 Temperature: 0.950000 Total energy: -198.432980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.432980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.432980 (E_RNA) where: Base-Base interactions energy: -120.923 where: short stacking energy: -58.526 Base-Backbone interact. energy: -0.488 local terms energy: -77.021710 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -206.834360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.834360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.834360 (E_RNA) where: Base-Base interactions energy: -134.574 where: short stacking energy: -62.735 Base-Backbone interact. energy: -0.197 local terms energy: -72.063899 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -189.528644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.528644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.528644 (E_RNA) where: Base-Base interactions energy: -116.695 where: short stacking energy: -54.507 Base-Backbone interact. energy: -0.005 local terms energy: -72.828187 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -176.798477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.798477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.798477 (E_RNA) where: Base-Base interactions energy: -117.016 where: short stacking energy: -45.437 Base-Backbone interact. energy: 1.550 local terms energy: -61.332218 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -85.786872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.786872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.786872 (E_RNA) where: Base-Base interactions energy: -32.528 where: short stacking energy: -32.528 Base-Backbone interact. energy: -0.024 local terms energy: -53.235630 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -82.065662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.065662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.065662 (E_RNA) where: Base-Base interactions energy: -37.469 where: short stacking energy: -28.144 Base-Backbone interact. energy: -1.353 local terms energy: -43.243159 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -76.761008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.761008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.761008 (E_RNA) where: Base-Base interactions energy: -28.241 where: short stacking energy: -26.842 Base-Backbone interact. energy: -0.807 local terms energy: -47.712883 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: 1.988 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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -78.991530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.991530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.991530 (E_RNA) where: Base-Base interactions energy: -24.031 where: short stacking energy: -21.712 Base-Backbone interact. energy: -0.129 local terms energy: -54.830970 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -75.571094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.571094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.571094 (E_RNA) where: Base-Base interactions energy: -23.542 where: short stacking energy: -24.216 Base-Backbone interact. energy: -0.767 local terms energy: -51.262497 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -10.737 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: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -210.492750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.492750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.492750 (E_RNA) where: Base-Base interactions energy: -135.113 where: short stacking energy: -60.189 Base-Backbone interact. energy: -0.008 local terms energy: -75.372442 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -208.681254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.681254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.681254 (E_RNA) where: Base-Base interactions energy: -134.806 where: short stacking energy: -60.910 Base-Backbone interact. energy: -2.275 local terms energy: -71.599739 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -18.413 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -199.809515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.809515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.809515 (E_RNA) where: Base-Base interactions energy: -118.847 where: short stacking energy: -52.269 Base-Backbone interact. energy: -0.003 local terms energy: -80.960063 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -19.090 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -175.633531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.633531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.633531 (E_RNA) where: Base-Base interactions energy: -112.630 where: short stacking energy: -38.107 Base-Backbone interact. energy: 1.473 local terms energy: -64.476473 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -8.265 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: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -174.054093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.054093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.054093 (E_RNA) where: Base-Base interactions energy: -108.622 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.688 local terms energy: -64.744378 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -15.131 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -90.484847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.484847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.484847 (E_RNA) where: Base-Base interactions energy: -38.350 where: short stacking energy: -29.570 Base-Backbone interact. energy: -0.247 local terms energy: -51.887078 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -79.019938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.019938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.019938 (E_RNA) where: Base-Base interactions energy: -24.453 where: short stacking energy: -19.030 Base-Backbone interact. energy: -0.210 local terms energy: -54.357461 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -10.285 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: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -73.710958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.710958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.710958 (E_RNA) where: Base-Base interactions energy: -26.087 where: short stacking energy: -26.087 Base-Backbone interact. energy: -0.107 local terms energy: -47.517519 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -9.646 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: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -69.997392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.997392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.997392 (E_RNA) where: Base-Base interactions energy: -20.282 where: short stacking energy: -20.282 Base-Backbone interact. energy: -0.117 local terms energy: -49.598396 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: 1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -70.751103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.751103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.751103 (E_RNA) where: Base-Base interactions energy: -28.053 where: short stacking energy: -24.101 Base-Backbone interact. energy: -0.384 local terms energy: -42.313765 where: bonds (distance) C4'-P energy: -5.367 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -0.828 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -215.631766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.631766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.631766 (E_RNA) where: Base-Base interactions energy: -137.807 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.356 local terms energy: -77.468433 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -216.015893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.015893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.015893 (E_RNA) where: Base-Base interactions energy: -140.620 where: short stacking energy: -55.619 Base-Backbone interact. energy: -0.008 local terms energy: -75.387958 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -21.787 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -207.345291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.345291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.345291 (E_RNA) where: Base-Base interactions energy: -130.080 where: short stacking energy: -64.279 Base-Backbone interact. energy: -0.074 local terms energy: -77.191382 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -10.389 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -191.434931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.434931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.434931 (E_RNA) where: Base-Base interactions energy: -118.054 where: short stacking energy: -61.349 Base-Backbone interact. energy: -0.004 local terms energy: -73.376881 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -21.360 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -177.526714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.526714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.526714 (E_RNA) where: Base-Base interactions energy: -106.508 where: short stacking energy: -42.109 Base-Backbone interact. energy: -0.233 local terms energy: -70.786564 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -14.310 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -98.231041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.231041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.231041 (E_RNA) where: Base-Base interactions energy: -39.995 where: short stacking energy: -29.463 Base-Backbone interact. energy: -0.831 local terms energy: -57.404617 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -82.580276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.580276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.580276 (E_RNA) where: Base-Base interactions energy: -30.022 where: short stacking energy: -28.149 Base-Backbone interact. energy: -0.123 local terms energy: -52.435056 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: 0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -70.905867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.905867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.905867 (E_RNA) where: Base-Base interactions energy: -25.921 where: short stacking energy: -17.458 Base-Backbone interact. energy: 0.394 local terms energy: -45.378922 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: 1.130 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: 104 Temperature: 1.300000 Total energy: -79.887554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.887554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.887554 (E_RNA) where: Base-Base interactions energy: -40.853 where: short stacking energy: -24.679 Base-Backbone interact. energy: -0.350 local terms energy: -38.684467 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: 5.103 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -79.470220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.470220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.470220 (E_RNA) where: Base-Base interactions energy: -37.672 where: short stacking energy: -20.357 Base-Backbone interact. energy: -0.123 local terms energy: -41.675547 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -0.661 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -223.036533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.036533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.036533 (E_RNA) where: Base-Base interactions energy: -141.948 where: short stacking energy: -67.771 Base-Backbone interact. energy: -0.255 local terms energy: -80.833492 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -12.175 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: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -210.189667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.189667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.189667 (E_RNA) where: Base-Base interactions energy: -141.486 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.110 local terms energy: -68.592890 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -209.396446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.396446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.396446 (E_RNA) where: Base-Base interactions energy: -142.368 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.802 local terms energy: -66.225645 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -165.236380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.236380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.236380 (E_RNA) where: Base-Base interactions energy: -109.399 where: short stacking energy: -52.042 Base-Backbone interact. energy: -0.532 local terms energy: -55.305171 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -176.283371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.283371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.283371 (E_RNA) where: Base-Base interactions energy: -109.416 where: short stacking energy: -51.988 Base-Backbone interact. energy: -0.514 local terms energy: -66.353144 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -132.250527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.250527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.250527 (E_RNA) where: Base-Base interactions energy: -73.685 where: short stacking energy: -20.402 Base-Backbone interact. energy: -0.845 local terms energy: -57.720799 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -8.416 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -86.179691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.179691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.179691 (E_RNA) where: Base-Base interactions energy: -35.210 where: short stacking energy: -35.210 Base-Backbone interact. energy: -0.046 local terms energy: -50.923211 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -77.039609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.039609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.039609 (E_RNA) where: Base-Base interactions energy: -26.286 where: short stacking energy: -17.433 Base-Backbone interact. energy: -0.115 local terms energy: -50.638615 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -80.133033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.133033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.133033 (E_RNA) where: Base-Base interactions energy: -34.361 where: short stacking energy: -27.855 Base-Backbone interact. energy: -0.933 local terms energy: -44.839657 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -4.397 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -78.527248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.527248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.527248 (E_RNA) where: Base-Base interactions energy: -32.660 where: short stacking energy: -24.578 Base-Backbone interact. energy: -0.881 local terms energy: -44.986324 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -216.351184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.351184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.351184 (E_RNA) where: Base-Base interactions energy: -137.952 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.041 local terms energy: -78.357431 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -209.000775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.000775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.000775 (E_RNA) where: Base-Base interactions energy: -130.299 where: short stacking energy: -50.408 Base-Backbone interact. energy: -0.023 local terms energy: -78.678522 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -16.167 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -205.167821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.167821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.167821 (E_RNA) where: Base-Base interactions energy: -130.226 where: short stacking energy: -63.001 Base-Backbone interact. energy: -0.001 local terms energy: -74.941347 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -191.384458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.384458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.384458 (E_RNA) where: Base-Base interactions energy: -131.308 where: short stacking energy: -56.946 Base-Backbone interact. energy: -0.521 local terms energy: -59.555021 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -157.216224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.216224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.216224 (E_RNA) where: Base-Base interactions energy: -101.073 where: short stacking energy: -37.692 Base-Backbone interact. energy: -0.090 local terms energy: -56.053260 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -176.300379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.300379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.300379 (E_RNA) where: Base-Base interactions energy: -112.446 where: short stacking energy: -43.016 Base-Backbone interact. energy: -0.337 local terms energy: -63.517519 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -8.951 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: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -83.462548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.462548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.462548 (E_RNA) where: Base-Base interactions energy: -27.964 where: short stacking energy: -21.904 Base-Backbone interact. energy: -0.119 local terms energy: -55.379766 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -73.641189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.641189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.641189 (E_RNA) where: Base-Base interactions energy: -19.478 where: short stacking energy: -17.905 Base-Backbone interact. energy: 0.294 local terms energy: -54.456823 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -3.149 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: 106 Temperature: 1.300000 Total energy: -70.947616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.947616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.947616 (E_RNA) where: Base-Base interactions energy: -26.434 where: short stacking energy: -20.240 Base-Backbone interact. energy: -0.337 local terms energy: -44.176820 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -7.835 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -70.249703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.249703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.249703 (E_RNA) where: Base-Base interactions energy: -31.223 where: short stacking energy: -16.720 Base-Backbone interact. energy: -0.124 local terms energy: -38.902843 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -3.245 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -208.929345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.929345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.929345 (E_RNA) where: Base-Base interactions energy: -135.595 where: short stacking energy: -52.852 Base-Backbone interact. energy: -0.012 local terms energy: -73.323017 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -7.891 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: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -208.988310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.988310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.988310 (E_RNA) where: Base-Base interactions energy: -135.834 where: short stacking energy: -70.050 Base-Backbone interact. energy: -0.003 local terms energy: -73.151673 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -202.062093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.062093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.062093 (E_RNA) where: Base-Base interactions energy: -133.075 where: short stacking energy: -67.264 Base-Backbone interact. energy: 0.398 local terms energy: -69.385203 where: bonds (distance) C4'-P energy: -9.521 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -185.443033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.443033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.443033 (E_RNA) where: Base-Base interactions energy: -111.245 where: short stacking energy: -50.169 Base-Backbone interact. energy: -0.092 local terms energy: -74.105463 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -162.927988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.927988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.927988 (E_RNA) where: Base-Base interactions energy: -97.383 where: short stacking energy: -44.153 Base-Backbone interact. energy: -0.126 local terms energy: -65.418620 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -154.128985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.128985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.128985 (E_RNA) where: Base-Base interactions energy: -106.072 where: short stacking energy: -38.508 Base-Backbone interact. energy: 0.935 local terms energy: -48.991833 where: bonds (distance) C4'-P energy: -5.627 bonds (distance) P-C4' energy: -8.403 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -85.898589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.898589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.898589 (E_RNA) where: Base-Base interactions energy: -33.180 where: short stacking energy: -13.148 Base-Backbone interact. energy: -0.506 local terms energy: -52.213146 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -76.871702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.871702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.871702 (E_RNA) where: Base-Base interactions energy: -24.259 where: short stacking energy: -24.259 Base-Backbone interact. energy: 1.776 local terms energy: -54.388566 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -84.492417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.492417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.492417 (E_RNA) where: Base-Base interactions energy: -31.615 where: short stacking energy: -25.089 Base-Backbone interact. energy: 0.549 local terms energy: -53.425674 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -7.440 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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -74.825744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.825744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.825744 (E_RNA) where: Base-Base interactions energy: -24.086 where: short stacking energy: -15.212 Base-Backbone interact. energy: -0.026 local terms energy: -50.713787 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -10.544 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -207.127940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.127940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.127940 (E_RNA) where: Base-Base interactions energy: -129.356 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.158 local terms energy: -77.614343 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -18.666 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -215.725065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.725065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.725065 (E_RNA) where: Base-Base interactions energy: -140.942 where: short stacking energy: -57.940 Base-Backbone interact. energy: -0.001 local terms energy: -74.781668 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -183.562102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.562102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.562102 (E_RNA) where: Base-Base interactions energy: -117.339 where: short stacking energy: -53.432 Base-Backbone interact. energy: -0.187 local terms energy: -66.036414 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -14.951 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -204.306326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.306326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.306326 (E_RNA) where: Base-Base interactions energy: -128.779 where: short stacking energy: -66.201 Base-Backbone interact. energy: -0.002 local terms energy: -75.525869 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -176.651983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.651983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.651983 (E_RNA) where: Base-Base interactions energy: -115.100 where: short stacking energy: -40.478 Base-Backbone interact. energy: -0.029 local terms energy: -61.522813 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -10.208 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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -184.718791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.718791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.718791 (E_RNA) where: Base-Base interactions energy: -115.545 where: short stacking energy: -57.687 Base-Backbone interact. energy: -0.828 local terms energy: -68.345097 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -74.029407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.029407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.029407 (E_RNA) where: Base-Base interactions energy: -24.039 where: short stacking energy: -20.724 Base-Backbone interact. energy: -0.100 local terms energy: -49.891036 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -3.207 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -73.333081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.333081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.333081 (E_RNA) where: Base-Base interactions energy: -26.492 where: short stacking energy: -22.184 Base-Backbone interact. energy: -0.163 local terms energy: -46.677655 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -70.731750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.731750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.731750 (E_RNA) where: Base-Base interactions energy: -34.775 where: short stacking energy: -12.563 Base-Backbone interact. energy: -0.502 local terms energy: -35.455029 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -9.878 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: 5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -72.770646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.770646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.770646 (E_RNA) where: Base-Base interactions energy: -24.196 where: short stacking energy: -21.473 Base-Backbone interact. energy: -0.245 local terms energy: -48.329608 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -4.479 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: 109 Temperature: 0.900000 Total energy: -208.283983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.283983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.283983 (E_RNA) where: Base-Base interactions energy: -134.712 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.009 local terms energy: -73.562322 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -19.046 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -203.767892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.767892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.767892 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -53.248 Base-Backbone interact. energy: -0.366 local terms energy: -67.368779 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -185.526512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.526512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.526512 (E_RNA) where: Base-Base interactions energy: -125.026 where: short stacking energy: -52.273 Base-Backbone interact. energy: -0.239 local terms energy: -60.261141 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -188.453435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.453435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.453435 (E_RNA) where: Base-Base interactions energy: -129.560 where: short stacking energy: -39.895 Base-Backbone interact. energy: -0.408 local terms energy: -58.484962 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -9.956 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -186.622004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.622004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.622004 (E_RNA) where: Base-Base interactions energy: -120.536 where: short stacking energy: -56.751 Base-Backbone interact. energy: -0.005 local terms energy: -66.081562 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -9.235 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -16.935 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -97.309373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.309373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.309373 (E_RNA) where: Base-Base interactions energy: -44.754 where: short stacking energy: -27.429 Base-Backbone interact. energy: -0.069 local terms energy: -52.486307 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -159.710842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.710842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.710842 (E_RNA) where: Base-Base interactions energy: -105.172 where: short stacking energy: -40.725 Base-Backbone interact. energy: -0.281 local terms energy: -54.257215 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -6.487 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -74.285061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.285061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.285061 (E_RNA) where: Base-Base interactions energy: -29.912 where: short stacking energy: -28.406 Base-Backbone interact. energy: -0.157 local terms energy: -44.215278 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -77.897220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.897220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.897220 (E_RNA) where: Base-Base interactions energy: -23.991 where: short stacking energy: -20.804 Base-Backbone interact. energy: 0.041 local terms energy: -53.947633 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -1.323 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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -72.945981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.945981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.945981 (E_RNA) where: Base-Base interactions energy: -17.165 where: short stacking energy: -11.062 Base-Backbone interact. energy: 0.016 local terms energy: -55.796961 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -202.755769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.755769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.755769 (E_RNA) where: Base-Base interactions energy: -126.742 where: short stacking energy: -60.631 Base-Backbone interact. energy: -0.125 local terms energy: -75.888958 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -207.387262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.387262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.387262 (E_RNA) where: Base-Base interactions energy: -126.217 where: short stacking energy: -48.636 Base-Backbone interact. energy: 0.034 local terms energy: -81.203506 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -18.815 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: 110 Temperature: 1.000000 Total energy: -172.332335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.332335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.332335 (E_RNA) where: Base-Base interactions energy: -114.626 where: short stacking energy: -37.392 Base-Backbone interact. energy: -0.810 local terms energy: -56.896771 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -8.157 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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -174.733437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.733437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.733437 (E_RNA) where: Base-Base interactions energy: -113.017 where: short stacking energy: -33.027 Base-Backbone interact. energy: -0.520 local terms energy: -61.196684 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -180.207174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.207174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.207174 (E_RNA) where: Base-Base interactions energy: -113.014 where: short stacking energy: -54.640 Base-Backbone interact. energy: -0.002 local terms energy: -67.190701 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -19.394 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -105.668864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.668864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.668864 (E_RNA) where: Base-Base interactions energy: -60.096 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.158 local terms energy: -45.415097 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -3.219 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -9.940 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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -152.885383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.885383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.885383 (E_RNA) where: Base-Base interactions energy: -98.802 where: short stacking energy: -34.069 Base-Backbone interact. energy: 0.016 local terms energy: -54.099094 where: bonds (distance) C4'-P energy: -10.030 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -78.126466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.126466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.126466 (E_RNA) where: Base-Base interactions energy: -25.435 where: short stacking energy: -23.700 Base-Backbone interact. energy: -0.366 local terms energy: -52.324850 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -88.824564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.824564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.824564 (E_RNA) where: Base-Base interactions energy: -40.940 where: short stacking energy: -27.106 Base-Backbone interact. energy: -0.173 local terms energy: -47.712519 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -67.920881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.920881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.920881 (E_RNA) where: Base-Base interactions energy: -19.916 where: short stacking energy: -18.789 Base-Backbone interact. energy: -0.102 local terms energy: -47.902648 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -198.185028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.185028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.185028 (E_RNA) where: Base-Base interactions energy: -126.485 where: short stacking energy: -58.162 Base-Backbone interact. energy: -0.135 local terms energy: -71.564949 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -213.631059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.631059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.631059 (E_RNA) where: Base-Base interactions energy: -144.034 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.062 local terms energy: -69.535361 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -8.445 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -177.877997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.877997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.877997 (E_RNA) where: Base-Base interactions energy: -117.434 where: short stacking energy: -42.827 Base-Backbone interact. energy: -0.338 local terms energy: -60.106158 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -7.602 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -187.414419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.414419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.414419 (E_RNA) where: Base-Base interactions energy: -114.824 where: short stacking energy: -50.570 Base-Backbone interact. energy: -0.037 local terms energy: -72.553408 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -166.734662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.734662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.734662 (E_RNA) where: Base-Base interactions energy: -104.339 where: short stacking energy: -32.608 Base-Backbone interact. energy: -0.311 local terms energy: -62.085342 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -10.512 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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -164.500638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.500638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.500638 (E_RNA) where: Base-Base interactions energy: -110.408 where: short stacking energy: -50.763 Base-Backbone interact. energy: 0.509 local terms energy: -54.602076 where: bonds (distance) C4'-P energy: -7.798 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -113.416461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.416461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.416461 (E_RNA) where: Base-Base interactions energy: -57.941 where: short stacking energy: -27.141 Base-Backbone interact. energy: -0.427 local terms energy: -55.048995 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -5.027 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -87.498708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.498708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.498708 (E_RNA) where: Base-Base interactions energy: -40.419 where: short stacking energy: -18.003 Base-Backbone interact. energy: -0.075 local terms energy: -47.004264 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -68.978767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.978767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.978767 (E_RNA) where: Base-Base interactions energy: -16.624 where: short stacking energy: -17.024 Base-Backbone interact. energy: -0.167 local terms energy: -52.188499 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -9.038 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -71.759870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.759870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.759870 (E_RNA) where: Base-Base interactions energy: -20.184 where: short stacking energy: -19.362 Base-Backbone interact. energy: -0.427 local terms energy: -51.149428 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: 2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -197.457174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.457174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.457174 (E_RNA) where: Base-Base interactions energy: -125.503 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.103 local terms energy: -71.851814 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -14.188 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: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -212.914742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.914742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.914742 (E_RNA) where: Base-Base interactions energy: -140.714 where: short stacking energy: -54.131 Base-Backbone interact. energy: -0.005 local terms energy: -72.196047 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -191.143524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.143524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.143524 (E_RNA) where: Base-Base interactions energy: -122.827 where: short stacking energy: -44.428 Base-Backbone interact. energy: -0.774 local terms energy: -67.542418 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -15.880 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: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -180.067117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.067117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.067117 (E_RNA) where: Base-Base interactions energy: -104.820 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.451 local terms energy: -74.796266 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -169.924792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.924792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.924792 (E_RNA) where: Base-Base interactions energy: -109.661 where: short stacking energy: -27.742 Base-Backbone interact. energy: -0.254 local terms energy: -60.009583 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -10.943 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -164.024064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.024064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.024064 (E_RNA) where: Base-Base interactions energy: -96.230 where: short stacking energy: -41.962 Base-Backbone interact. energy: -0.055 local terms energy: -67.738537 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -12.498 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -93.560914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.560914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.560914 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -25.399 Base-Backbone interact. energy: -0.061 local terms energy: -54.800645 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -5.509 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: 112 Temperature: 1.250000 Total energy: -72.487821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.487821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.487821 (E_RNA) where: Base-Base interactions energy: -23.421 where: short stacking energy: -18.390 Base-Backbone interact. energy: -0.241 local terms energy: -48.826351 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: 0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -72.195110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.195110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.195110 (E_RNA) where: Base-Base interactions energy: -30.481 where: short stacking energy: -11.231 Base-Backbone interact. energy: -0.849 local terms energy: -40.864773 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: 3.272 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: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -82.740646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.740646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.740646 (E_RNA) where: Base-Base interactions energy: -26.867 where: short stacking energy: -17.297 Base-Backbone interact. energy: -1.315 local terms energy: -54.557848 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -202.744932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.744932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.744932 (E_RNA) where: Base-Base interactions energy: -136.678 where: short stacking energy: -48.605 Base-Backbone interact. energy: -1.427 local terms energy: -64.640496 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -208.784398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.784398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.784398 (E_RNA) where: Base-Base interactions energy: -132.157 where: short stacking energy: -63.189 Base-Backbone interact. energy: 0.750 local terms energy: -77.377414 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -185.787736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.787736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.787736 (E_RNA) where: Base-Base interactions energy: -118.246 where: short stacking energy: -53.505 Base-Backbone interact. energy: -0.008 local terms energy: -67.534379 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -169.011655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.011655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.011655 (E_RNA) where: Base-Base interactions energy: -111.626 where: short stacking energy: -22.200 Base-Backbone interact. energy: -0.567 local terms energy: -56.819098 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -9.812 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: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -178.567099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.567099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.567099 (E_RNA) where: Base-Base interactions energy: -112.788 where: short stacking energy: -38.629 Base-Backbone interact. energy: -0.117 local terms energy: -65.662322 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -168.170851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.170851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.170851 (E_RNA) where: Base-Base interactions energy: -112.836 where: short stacking energy: -52.464 Base-Backbone interact. energy: -0.156 local terms energy: -55.178799 where: bonds (distance) C4'-P energy: -4.521 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -15.595 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: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -82.861473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.861473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.861473 (E_RNA) where: Base-Base interactions energy: -31.092 where: short stacking energy: -31.092 Base-Backbone interact. energy: -0.192 local terms energy: -51.577944 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -9.397 flat angles P-C4'-P energy: -11.089 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -87.478074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.478074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.478074 (E_RNA) where: Base-Base interactions energy: -37.730 where: short stacking energy: -13.850 Base-Backbone interact. energy: 0.111 local terms energy: -49.858656 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -84.220753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.220753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.220753 (E_RNA) where: Base-Base interactions energy: -37.383 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.176 local terms energy: -46.661889 where: bonds (distance) C4'-P energy: -4.056 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -67.165666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.165666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.165666 (E_RNA) where: Base-Base interactions energy: -17.901 where: short stacking energy: -17.901 Base-Backbone interact. energy: -0.267 local terms energy: -48.997426 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -3.248 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -195.971439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.971439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.971439 (E_RNA) where: Base-Base interactions energy: -126.430 where: short stacking energy: -43.752 Base-Backbone interact. energy: -0.215 local terms energy: -69.326192 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -13.524 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -207.430847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.430847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.430847 (E_RNA) where: Base-Base interactions energy: -130.695 where: short stacking energy: -57.237 Base-Backbone interact. energy: -0.756 local terms energy: -75.979844 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -187.854449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.854449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.854449 (E_RNA) where: Base-Base interactions energy: -126.269 where: short stacking energy: -49.014 Base-Backbone interact. energy: 0.746 local terms energy: -62.331306 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -7.799 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: 114 Temperature: 1.050000 Total energy: -181.961455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.961455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.961455 (E_RNA) where: Base-Base interactions energy: -114.346 where: short stacking energy: -53.612 Base-Backbone interact. energy: -0.035 local terms energy: -67.580558 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -162.766720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.766720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.766720 (E_RNA) where: Base-Base interactions energy: -95.692 where: short stacking energy: -44.544 Base-Backbone interact. energy: -0.450 local terms energy: -66.624816 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -12.505 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: 114 Temperature: 1.150000 Total energy: -177.874947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.874947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.874947 (E_RNA) where: Base-Base interactions energy: -118.977 where: short stacking energy: -34.462 Base-Backbone interact. energy: -0.191 local terms energy: -58.706631 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -86.567274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.567274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.567274 (E_RNA) where: Base-Base interactions energy: -27.139 where: short stacking energy: -27.139 Base-Backbone interact. energy: -0.014 local terms energy: -59.414951 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -82.000167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.000167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.000167 (E_RNA) where: Base-Base interactions energy: -36.016 where: short stacking energy: -23.881 Base-Backbone interact. energy: 0.325 local terms energy: -46.309686 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -2.073 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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -76.053382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.053382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.053382 (E_RNA) where: Base-Base interactions energy: -21.380 where: short stacking energy: -21.201 Base-Backbone interact. energy: -0.082 local terms energy: -54.591399 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -10.325 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -77.985403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.985403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.985403 (E_RNA) where: Base-Base interactions energy: -35.552 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.073 local terms energy: -42.360441 where: bonds (distance) C4'-P energy: -8.607 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: 3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -193.200487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.200487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.200487 (E_RNA) where: Base-Base interactions energy: -121.002 where: short stacking energy: -46.163 Base-Backbone interact. energy: -0.419 local terms energy: -71.779496 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -202.447520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.447520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.447520 (E_RNA) where: Base-Base interactions energy: -133.671 where: short stacking energy: -43.938 Base-Backbone interact. energy: -0.096 local terms energy: -68.681084 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -201.033778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.033778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.033778 (E_RNA) where: Base-Base interactions energy: -134.014 where: short stacking energy: -51.715 Base-Backbone interact. energy: -0.766 local terms energy: -66.253765 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -186.249742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.249742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.249742 (E_RNA) where: Base-Base interactions energy: -118.334 where: short stacking energy: -54.372 Base-Backbone interact. energy: -0.016 local terms energy: -67.899599 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -188.107760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.107760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.107760 (E_RNA) where: Base-Base interactions energy: -125.643 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.112 local terms energy: -62.353103 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -13.509 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -173.044037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.044037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.044037 (E_RNA) where: Base-Base interactions energy: -106.571 where: short stacking energy: -45.682 Base-Backbone interact. energy: -0.056 local terms energy: -66.416999 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -14.688 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -83.817415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.817415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.817415 (E_RNA) where: Base-Base interactions energy: -29.729 where: short stacking energy: -28.151 Base-Backbone interact. energy: -0.246 local terms energy: -53.842499 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -79.218594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.218594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.218594 (E_RNA) where: Base-Base interactions energy: -20.807 where: short stacking energy: -20.807 Base-Backbone interact. energy: -0.081 local terms energy: -58.330505 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -69.352461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.352461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.352461 (E_RNA) where: Base-Base interactions energy: -23.203 where: short stacking energy: -23.203 Base-Backbone interact. energy: -0.317 local terms energy: -45.831925 where: bonds (distance) C4'-P energy: -2.454 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -5.141 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -67.806883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.806883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.806883 (E_RNA) where: Base-Base interactions energy: -24.356 where: short stacking energy: -14.310 Base-Backbone interact. energy: -0.654 local terms energy: -42.797781 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: 6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -215.018774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.018774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.018774 (E_RNA) where: Base-Base interactions energy: -139.925 where: short stacking energy: -54.668 Base-Backbone interact. energy: -0.140 local terms energy: -74.954501 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -197.910742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.910742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.910742 (E_RNA) where: Base-Base interactions energy: -117.594 where: short stacking energy: -53.461 Base-Backbone interact. energy: -0.038 local terms energy: -80.278041 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -17.855 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -211.390053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.390053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.390053 (E_RNA) where: Base-Base interactions energy: -145.637 where: short stacking energy: -48.569 Base-Backbone interact. energy: -1.430 local terms energy: -64.323018 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -183.182227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.182227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.182227 (E_RNA) where: Base-Base interactions energy: -119.595 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.004 local terms energy: -63.582559 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -17.778 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: 116 Temperature: 1.100000 Total energy: -186.508335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.508335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.508335 (E_RNA) where: Base-Base interactions energy: -124.591 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.038 local terms energy: -61.879443 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -179.101683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.101683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.101683 (E_RNA) where: Base-Base interactions energy: -115.422 where: short stacking energy: -39.840 Base-Backbone interact. energy: -0.702 local terms energy: -62.978417 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -12.197 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -87.880133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.880133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.880133 (E_RNA) where: Base-Base interactions energy: -31.979 where: short stacking energy: -19.747 Base-Backbone interact. energy: -0.014 local terms energy: -55.887495 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -6.560 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: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -81.971138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.971138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.971138 (E_RNA) where: Base-Base interactions energy: -29.995 where: short stacking energy: -22.619 Base-Backbone interact. energy: -0.038 local terms energy: -51.937771 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -75.239557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.239557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.239557 (E_RNA) where: Base-Base interactions energy: -30.316 where: short stacking energy: -27.312 Base-Backbone interact. energy: -0.480 local terms energy: -44.443138 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -69.471671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.471671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.471671 (E_RNA) where: Base-Base interactions energy: -30.835 where: short stacking energy: -14.678 Base-Backbone interact. energy: -0.691 local terms energy: -37.946566 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: 2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -215.062879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.062879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.062879 (E_RNA) where: Base-Base interactions energy: -137.489 where: short stacking energy: -50.601 Base-Backbone interact. energy: -0.317 local terms energy: -77.257021 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -15.050 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -197.036928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.036928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.036928 (E_RNA) where: Base-Base interactions energy: -123.990 where: short stacking energy: -59.793 Base-Backbone interact. energy: -0.133 local terms energy: -72.914015 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -17.107 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -195.420844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.420844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.420844 (E_RNA) where: Base-Base interactions energy: -134.984 where: short stacking energy: -48.728 Base-Backbone interact. energy: 0.754 local terms energy: -61.191391 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -14.468 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: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -193.579062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.579062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.579062 (E_RNA) where: Base-Base interactions energy: -128.377 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.024 local terms energy: -65.177717 where: bonds (distance) C4'-P energy: -8.961 bonds (distance) P-C4' energy: -10.467 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -19.558 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -189.119784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.119784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.119784 (E_RNA) where: Base-Base interactions energy: -118.084 where: short stacking energy: -50.913 Base-Backbone interact. energy: -0.044 local terms energy: -70.991200 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -158.063370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.063370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.063370 (E_RNA) where: Base-Base interactions energy: -105.016 where: short stacking energy: -38.743 Base-Backbone interact. energy: -0.558 local terms energy: -52.489861 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -6.626 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -92.670755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.670755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.670755 (E_RNA) where: Base-Base interactions energy: -46.218 where: short stacking energy: -21.832 Base-Backbone interact. energy: -0.581 local terms energy: -45.871180 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -7.665 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -84.227677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.227677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.227677 (E_RNA) where: Base-Base interactions energy: -43.490 where: short stacking energy: -22.261 Base-Backbone interact. energy: -0.009 local terms energy: -40.728353 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -10.311 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -75.005396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.005396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.005396 (E_RNA) where: Base-Base interactions energy: -32.618 where: short stacking energy: -17.730 Base-Backbone interact. energy: -0.275 local terms energy: -42.112497 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -9.015 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -8.130 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -78.075399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.075399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.075399 (E_RNA) where: Base-Base interactions energy: -27.970 where: short stacking energy: -12.279 Base-Backbone interact. energy: 0.488 local terms energy: -50.593233 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -8.004 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: 1.162 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: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -221.698864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.698864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.698864 (E_RNA) where: Base-Base interactions energy: -149.038 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.062 local terms energy: -72.599293 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -196.401646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.401646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.401646 (E_RNA) where: Base-Base interactions energy: -121.119 where: short stacking energy: -44.955 Base-Backbone interact. energy: -0.545 local terms energy: -74.737577 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -190.184949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.184949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.184949 (E_RNA) where: Base-Base interactions energy: -116.955 where: short stacking energy: -57.503 Base-Backbone interact. energy: -0.001 local terms energy: -73.229007 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -178.817673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.817673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.817673 (E_RNA) where: Base-Base interactions energy: -115.944 where: short stacking energy: -44.546 Base-Backbone interact. energy: -1.079 local terms energy: -61.794745 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -161.584900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.584900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.584900 (E_RNA) where: Base-Base interactions energy: -100.483 where: short stacking energy: -40.787 Base-Backbone interact. energy: -0.054 local terms energy: -61.047665 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -147.460374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.460374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.460374 (E_RNA) where: Base-Base interactions energy: -96.419 where: short stacking energy: -31.140 Base-Backbone interact. energy: 2.426 local terms energy: -53.467638 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -95.276810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.276810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.276810 (E_RNA) where: Base-Base interactions energy: -43.650 where: short stacking energy: -25.981 Base-Backbone interact. energy: -0.241 local terms energy: -51.385212 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -97.869513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.869513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.869513 (E_RNA) where: Base-Base interactions energy: -41.630 where: short stacking energy: -20.360 Base-Backbone interact. energy: -0.045 local terms energy: -56.194556 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -74.972869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.972869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.972869 (E_RNA) where: Base-Base interactions energy: -24.542 where: short stacking energy: -24.088 Base-Backbone interact. energy: -0.076 local terms energy: -50.354624 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -72.458505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.458505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.458505 (E_RNA) where: Base-Base interactions energy: -26.292 where: short stacking energy: -25.367 Base-Backbone interact. energy: -0.192 local terms energy: -45.974686 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -7.242 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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -215.818058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.818058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.818058 (E_RNA) where: Base-Base interactions energy: -137.800 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.003 local terms energy: -78.014620 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -18.931 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -201.811822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.811822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.811822 (E_RNA) where: Base-Base interactions energy: -136.278 where: short stacking energy: -63.131 Base-Backbone interact. energy: -0.029 local terms energy: -65.505586 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -15.223 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -191.512403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.512403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.512403 (E_RNA) where: Base-Base interactions energy: -122.589 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.005 local terms energy: -68.918899 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -180.749176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.749176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.749176 (E_RNA) where: Base-Base interactions energy: -110.924 where: short stacking energy: -49.734 Base-Backbone interact. energy: -0.413 local terms energy: -69.412623 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -179.512220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.512220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.512220 (E_RNA) where: Base-Base interactions energy: -115.216 where: short stacking energy: -38.863 Base-Backbone interact. energy: -0.373 local terms energy: -63.923320 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -83.518770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.518770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.518770 (E_RNA) where: Base-Base interactions energy: -28.276 where: short stacking energy: -28.276 Base-Backbone interact. energy: -0.071 local terms energy: -55.171895 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -136.965984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.965984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.965984 (E_RNA) where: Base-Base interactions energy: -81.650 where: short stacking energy: -34.518 Base-Backbone interact. energy: -0.382 local terms energy: -54.933951 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -8.128 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -75.561850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.561850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.561850 (E_RNA) where: Base-Base interactions energy: -34.024 where: short stacking energy: -14.161 Base-Backbone interact. energy: -0.286 local terms energy: -41.252468 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: 4.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -84.966058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.966058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.966058 (E_RNA) where: Base-Base interactions energy: -40.498 where: short stacking energy: -20.346 Base-Backbone interact. energy: -1.281 local terms energy: -43.187836 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -4.057 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -65.998739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.998739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.998739 (E_RNA) where: Base-Base interactions energy: -21.107 where: short stacking energy: -19.007 Base-Backbone interact. energy: -0.226 local terms energy: -44.665769 where: bonds (distance) C4'-P energy: -9.653 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: 0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -216.449630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.449630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.449630 (E_RNA) where: Base-Base interactions energy: -134.376 where: short stacking energy: -66.301 Base-Backbone interact. energy: 0.019 local terms energy: -82.092339 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -204.902213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.902213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.902213 (E_RNA) where: Base-Base interactions energy: -126.873 where: short stacking energy: -63.360 Base-Backbone interact. energy: -0.001 local terms energy: -78.027996 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -20.642 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -175.912305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.912305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.912305 (E_RNA) where: Base-Base interactions energy: -108.779 where: short stacking energy: -49.868 Base-Backbone interact. energy: -0.423 local terms energy: -66.709948 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -10.854 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -200.906448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.906448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.906448 (E_RNA) where: Base-Base interactions energy: -135.665 where: short stacking energy: -63.363 Base-Backbone interact. energy: -0.615 local terms energy: -64.625491 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -178.459870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.459870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.459870 (E_RNA) where: Base-Base interactions energy: -113.470 where: short stacking energy: -54.165 Base-Backbone interact. energy: -0.287 local terms energy: -64.703070 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -11.850 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -93.145424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.145424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.145424 (E_RNA) where: Base-Base interactions energy: -46.937 where: short stacking energy: -20.892 Base-Backbone interact. energy: -0.117 local terms energy: -46.091288 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -141.926111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.926111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.926111 (E_RNA) where: Base-Base interactions energy: -88.529 where: short stacking energy: -26.785 Base-Backbone interact. energy: -0.054 local terms energy: -53.343674 where: bonds (distance) C4'-P energy: -7.177 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -80.411769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.411769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.411769 (E_RNA) where: Base-Base interactions energy: -27.234 where: short stacking energy: -16.050 Base-Backbone interact. energy: -0.197 local terms energy: -52.981324 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -4.368 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: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -70.058986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.058986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.058986 (E_RNA) where: Base-Base interactions energy: -18.687 where: short stacking energy: -18.687 Base-Backbone interact. energy: -0.096 local terms energy: -51.276393 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -1.833 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: 120 Temperature: 1.350000 Total energy: -78.217497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.217497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.217497 (E_RNA) where: Base-Base interactions energy: -36.446 where: short stacking energy: -21.416 Base-Backbone interact. energy: 1.167 local terms energy: -42.938043 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -7.602 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -9.252 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: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -215.007229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.007229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.007229 (E_RNA) where: Base-Base interactions energy: -134.108 where: short stacking energy: -56.228 Base-Backbone interact. energy: -0.178 local terms energy: -80.721446 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -204.050296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.050296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.050296 (E_RNA) where: Base-Base interactions energy: -133.630 where: short stacking energy: -63.867 Base-Backbone interact. energy: -0.012 local terms energy: -70.407473 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -18.397 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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -167.293872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.293872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.293872 (E_RNA) where: Base-Base interactions energy: -102.169 where: short stacking energy: -48.617 Base-Backbone interact. energy: -0.037 local terms energy: -65.088066 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -189.941079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.941079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.941079 (E_RNA) where: Base-Base interactions energy: -122.443 where: short stacking energy: -46.544 Base-Backbone interact. energy: -0.863 local terms energy: -66.634599 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -17.243 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: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -171.380215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.380215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.380215 (E_RNA) where: Base-Base interactions energy: -101.947 where: short stacking energy: -47.048 Base-Backbone interact. energy: -0.003 local terms energy: -69.430486 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -104.724799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.724799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.724799 (E_RNA) where: Base-Base interactions energy: -54.042 where: short stacking energy: -30.786 Base-Backbone interact. energy: 0.062 local terms energy: -50.744281 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -124.490740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.490740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.490740 (E_RNA) where: Base-Base interactions energy: -74.586 where: short stacking energy: -23.022 Base-Backbone interact. energy: -0.106 local terms energy: -49.798405 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -72.516252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.516252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.516252 (E_RNA) where: Base-Base interactions energy: -27.711 where: short stacking energy: -24.679 Base-Backbone interact. energy: -0.160 local terms energy: -44.644390 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -78.747306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.747306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.747306 (E_RNA) where: Base-Base interactions energy: -14.855 where: short stacking energy: -14.612 Base-Backbone interact. energy: -0.018 local terms energy: -63.874596 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -0.892 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: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -70.241283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.241283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.241283 (E_RNA) where: Base-Base interactions energy: -18.535 where: short stacking energy: -18.461 Base-Backbone interact. energy: -0.336 local terms energy: -51.370201 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -196.196276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.196276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.196276 (E_RNA) where: Base-Base interactions energy: -127.313 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.080 local terms energy: -68.802744 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -16.041 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -201.592686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.592686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.592686 (E_RNA) where: Base-Base interactions energy: -130.754 where: short stacking energy: -56.829 Base-Backbone interact. energy: -0.169 local terms energy: -70.669058 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -18.375 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -188.403396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.403396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.403396 (E_RNA) where: Base-Base interactions energy: -119.243 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.014 local terms energy: -69.146465 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -156.547982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.547982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.547982 (E_RNA) where: Base-Base interactions energy: -96.306 where: short stacking energy: -47.478 Base-Backbone interact. energy: -0.181 local terms energy: -60.061675 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -9.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -160.572361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.572361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.572361 (E_RNA) where: Base-Base interactions energy: -99.559 where: short stacking energy: -48.779 Base-Backbone interact. energy: -0.014 local terms energy: -60.999074 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -11.407 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: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -85.739417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.739417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.739417 (E_RNA) where: Base-Base interactions energy: -30.213 where: short stacking energy: -30.213 Base-Backbone interact. energy: 0.007 local terms energy: -55.532811 where: bonds (distance) C4'-P energy: -5.136 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -111.351895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.351895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.351895 (E_RNA) where: Base-Base interactions energy: -50.906 where: short stacking energy: -32.104 Base-Backbone interact. energy: -0.758 local terms energy: -59.688642 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -73.569153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.569153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.569153 (E_RNA) where: Base-Base interactions energy: -24.956 where: short stacking energy: -18.115 Base-Backbone interact. energy: -0.012 local terms energy: -48.601335 where: bonds (distance) C4'-P energy: -9.713 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -88.555732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.555732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.555732 (E_RNA) where: Base-Base interactions energy: -31.407 where: short stacking energy: -29.165 Base-Backbone interact. energy: -0.117 local terms energy: -57.031105 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -3.939 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -69.823456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.823456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.823456 (E_RNA) where: Base-Base interactions energy: -21.470 where: short stacking energy: -18.052 Base-Backbone interact. energy: -0.137 local terms energy: -48.215877 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -6.845 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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -210.924038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.924038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.924038 (E_RNA) where: Base-Base interactions energy: -141.464 where: short stacking energy: -42.189 Base-Backbone interact. energy: -0.120 local terms energy: -69.340303 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -13.326 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: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -194.925325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.925325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.925325 (E_RNA) where: Base-Base interactions energy: -127.219 where: short stacking energy: -46.679 Base-Backbone interact. energy: -1.832 local terms energy: -65.874573 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -183.349931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.349931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.349931 (E_RNA) where: Base-Base interactions energy: -119.738 where: short stacking energy: -52.257 Base-Backbone interact. energy: -0.205 local terms energy: -63.406195 where: bonds (distance) C4'-P energy: -9.057 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -15.053 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: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -158.919282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.919282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.919282 (E_RNA) where: Base-Base interactions energy: -91.639 where: short stacking energy: -46.275 Base-Backbone interact. energy: -0.667 local terms energy: -66.613446 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -155.334675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.334675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.334675 (E_RNA) where: Base-Base interactions energy: -95.848 where: short stacking energy: -46.365 Base-Backbone interact. energy: -0.070 local terms energy: -59.416155 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -3.242 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -99.491519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.491519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.491519 (E_RNA) where: Base-Base interactions energy: -39.948 where: short stacking energy: -16.657 Base-Backbone interact. energy: -0.164 local terms energy: -59.380043 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -76.660502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.660502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.660502 (E_RNA) where: Base-Base interactions energy: -25.471 where: short stacking energy: -19.536 Base-Backbone interact. energy: -0.129 local terms energy: -51.059893 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -78.289693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.289693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.289693 (E_RNA) where: Base-Base interactions energy: -30.699 where: short stacking energy: -25.003 Base-Backbone interact. energy: -0.143 local terms energy: -47.447608 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -5.499 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: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -86.209644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.209644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.209644 (E_RNA) where: Base-Base interactions energy: -31.244 where: short stacking energy: -20.391 Base-Backbone interact. energy: -0.918 local terms energy: -54.047634 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -79.454548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.454548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.454548 (E_RNA) where: Base-Base interactions energy: -44.291 where: short stacking energy: -23.723 Base-Backbone interact. energy: -0.210 local terms energy: -34.954172 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -8.524 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: 0.027 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: 124 Temperature: 0.900000 Total energy: -219.217951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.217951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.217951 (E_RNA) where: Base-Base interactions energy: -138.895 where: short stacking energy: -55.886 Base-Backbone interact. energy: -0.005 local terms energy: -80.317609 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -198.052895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.052895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.052895 (E_RNA) where: Base-Base interactions energy: -123.602 where: short stacking energy: -53.802 Base-Backbone interact. energy: -0.614 local terms energy: -73.836526 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -188.732821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.732821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.732821 (E_RNA) where: Base-Base interactions energy: -114.917 where: short stacking energy: -58.353 Base-Backbone interact. energy: 0.773 local terms energy: -74.588841 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -163.389041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.389041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.389041 (E_RNA) where: Base-Base interactions energy: -97.202 where: short stacking energy: -39.721 Base-Backbone interact. energy: 0.278 local terms energy: -66.465862 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -155.930554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.930554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.930554 (E_RNA) where: Base-Base interactions energy: -95.005 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.263 local terms energy: -60.662601 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -115.165334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.165334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.165334 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.207 local terms energy: -50.476970 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -6.672 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: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -87.017121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.017121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.017121 (E_RNA) where: Base-Base interactions energy: -34.901 where: short stacking energy: -25.841 Base-Backbone interact. energy: -0.074 local terms energy: -52.041935 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -77.808143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.808143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.808143 (E_RNA) where: Base-Base interactions energy: -38.267 where: short stacking energy: -10.515 Base-Backbone interact. energy: -0.252 local terms energy: -39.288460 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -7.940 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -73.715162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.715162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.715162 (E_RNA) where: Base-Base interactions energy: -40.015 where: short stacking energy: -15.223 Base-Backbone interact. energy: -0.370 local terms energy: -33.330119 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -7.444 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: 0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -94.683484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.683484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.683484 (E_RNA) where: Base-Base interactions energy: -48.860 where: short stacking energy: -20.227 Base-Backbone interact. energy: 0.707 local terms energy: -46.529849 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -4.059 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: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -219.144436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.144436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.144436 (E_RNA) where: Base-Base interactions energy: -139.486 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.008 local terms energy: -79.650129 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -194.572916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.572916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.572916 (E_RNA) where: Base-Base interactions energy: -125.970 where: short stacking energy: -58.986 Base-Backbone interact. energy: -0.038 local terms energy: -68.564440 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -193.726988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.726988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.726988 (E_RNA) where: Base-Base interactions energy: -124.245 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.002 local terms energy: -69.479641 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -17.351 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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -193.200094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.200094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.200094 (E_RNA) where: Base-Base interactions energy: -125.011 where: short stacking energy: -51.886 Base-Backbone interact. energy: -0.004 local terms energy: -68.185398 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -17.381 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -154.547110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.547110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.547110 (E_RNA) where: Base-Base interactions energy: -97.659 where: short stacking energy: -47.174 Base-Backbone interact. energy: -0.163 local terms energy: -56.725022 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -112.314166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.314166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.314166 (E_RNA) where: Base-Base interactions energy: -63.246 where: short stacking energy: -21.460 Base-Backbone interact. energy: -0.316 local terms energy: -48.752954 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -88.155968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.155968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.155968 (E_RNA) where: Base-Base interactions energy: -39.285 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.448 local terms energy: -48.422386 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: 2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -85.755186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.755186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.755186 (E_RNA) where: Base-Base interactions energy: -47.609 where: short stacking energy: -22.341 Base-Backbone interact. energy: -0.592 local terms energy: -37.554253 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -1.095 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -81.202742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.202742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.202742 (E_RNA) where: Base-Base interactions energy: -24.523 where: short stacking energy: -24.523 Base-Backbone interact. energy: -0.051 local terms energy: -56.628810 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -5.858 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -75.774414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.774414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.774414 (E_RNA) where: Base-Base interactions energy: -37.043 where: short stacking energy: -30.585 Base-Backbone interact. energy: 2.012 local terms energy: -40.743289 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -9.812 flat angles C4'-P-C4' energy: -5.013 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -7.254 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: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -221.184868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.184868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.184868 (E_RNA) where: Base-Base interactions energy: -144.238 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.034 local terms energy: -76.913014 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -181.405639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.405639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.405639 (E_RNA) where: Base-Base interactions energy: -114.572 where: short stacking energy: -50.863 Base-Backbone interact. energy: 0.908 local terms energy: -67.741334 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -11.854 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -198.690956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.690956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.690956 (E_RNA) where: Base-Base interactions energy: -132.398 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.003 local terms energy: -66.289585 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -185.145699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.145699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.145699 (E_RNA) where: Base-Base interactions energy: -117.182 where: short stacking energy: -52.888 Base-Backbone interact. energy: -0.101 local terms energy: -67.861874 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -17.508 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -169.027754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.027754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.027754 (E_RNA) where: Base-Base interactions energy: -101.231 where: short stacking energy: -49.373 Base-Backbone interact. energy: -0.026 local terms energy: -67.769971 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -93.140118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.140118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.140118 (E_RNA) where: Base-Base interactions energy: -38.187 where: short stacking energy: -20.647 Base-Backbone interact. energy: -0.334 local terms energy: -54.619440 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -79.852364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.852364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.852364 (E_RNA) where: Base-Base interactions energy: -38.493 where: short stacking energy: -23.375 Base-Backbone interact. energy: -0.191 local terms energy: -41.168068 where: bonds (distance) C4'-P energy: -5.892 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -5.314 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -72.366874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.366874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.366874 (E_RNA) where: Base-Base interactions energy: -30.557 where: short stacking energy: -21.950 Base-Backbone interact. energy: -0.334 local terms energy: -41.475967 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -4.536 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -72.111673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.111673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.111673 (E_RNA) where: Base-Base interactions energy: -26.114 where: short stacking energy: -18.876 Base-Backbone interact. energy: -0.217 local terms energy: -45.780622 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: 1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -70.945053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.945053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.945053 (E_RNA) where: Base-Base interactions energy: -26.468 where: short stacking energy: -13.651 Base-Backbone interact. energy: -0.275 local terms energy: -44.202199 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -5.673 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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -214.588476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588476 (E_RNA) where: Base-Base interactions energy: -134.872 where: short stacking energy: -53.262 Base-Backbone interact. energy: -0.074 local terms energy: -79.641934 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -198.514561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.514561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.514561 (E_RNA) where: Base-Base interactions energy: -127.977 where: short stacking energy: -49.533 Base-Backbone interact. energy: -0.004 local terms energy: -70.533596 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -194.976036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.976036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.976036 (E_RNA) where: Base-Base interactions energy: -122.223 where: short stacking energy: -65.298 Base-Backbone interact. energy: -0.001 local terms energy: -72.751789 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -11.881 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: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -183.373853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.373853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.373853 (E_RNA) where: Base-Base interactions energy: -124.516 where: short stacking energy: -52.178 Base-Backbone interact. energy: -0.047 local terms energy: -58.810126 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -7.107 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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -160.347940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.347940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.347940 (E_RNA) where: Base-Base interactions energy: -100.730 where: short stacking energy: -33.688 Base-Backbone interact. energy: -0.168 local terms energy: -59.450069 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -94.155411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.155411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.155411 (E_RNA) where: Base-Base interactions energy: -40.861 where: short stacking energy: -22.586 Base-Backbone interact. energy: -0.119 local terms energy: -53.174547 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -77.071354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.071354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.071354 (E_RNA) where: Base-Base interactions energy: -26.809 where: short stacking energy: -26.689 Base-Backbone interact. energy: -0.161 local terms energy: -50.101043 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -7.964 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -2.169 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -76.920453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.920453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.920453 (E_RNA) where: Base-Base interactions energy: -25.172 where: short stacking energy: -21.654 Base-Backbone interact. energy: -0.318 local terms energy: -51.430316 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: 1.927 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -71.528842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.528842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.528842 (E_RNA) where: Base-Base interactions energy: -20.949 where: short stacking energy: -20.548 Base-Backbone interact. energy: -0.124 local terms energy: -50.455112 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -4.648 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -63.791900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.791900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.791900 (E_RNA) where: Base-Base interactions energy: -18.547 where: short stacking energy: -15.483 Base-Backbone interact. energy: -0.294 local terms energy: -44.951180 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -214.505150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.505150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.505150 (E_RNA) where: Base-Base interactions energy: -137.067 where: short stacking energy: -52.796 Base-Backbone interact. energy: -0.029 local terms energy: -77.409707 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -197.486927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.486927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.486927 (E_RNA) where: Base-Base interactions energy: -128.660 where: short stacking energy: -58.167 Base-Backbone interact. energy: -0.003 local terms energy: -68.824482 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -16.339 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: 128 Temperature: 1.000000 Total energy: -198.111353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.111353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.111353 (E_RNA) where: Base-Base interactions energy: -120.869 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.000 local terms energy: -77.242424 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -178.915754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.915754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.915754 (E_RNA) where: Base-Base interactions energy: -120.583 where: short stacking energy: -43.194 Base-Backbone interact. energy: -0.257 local terms energy: -58.076013 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -158.871419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.871419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.871419 (E_RNA) where: Base-Base interactions energy: -97.664 where: short stacking energy: -46.888 Base-Backbone interact. energy: -0.153 local terms energy: -61.053768 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -94.258141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.258141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.258141 (E_RNA) where: Base-Base interactions energy: -42.121 where: short stacking energy: -19.900 Base-Backbone interact. energy: -0.061 local terms energy: -52.076184 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -84.926808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.926808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.926808 (E_RNA) where: Base-Base interactions energy: -38.378 where: short stacking energy: -25.013 Base-Backbone interact. energy: -0.074 local terms energy: -46.475732 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -8.588 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: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -81.009583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.009583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.009583 (E_RNA) where: Base-Base interactions energy: -34.906 where: short stacking energy: -34.131 Base-Backbone interact. energy: -0.124 local terms energy: -45.979962 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -8.442 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -82.195398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.195398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.195398 (E_RNA) where: Base-Base interactions energy: -29.268 where: short stacking energy: -27.972 Base-Backbone interact. energy: -0.092 local terms energy: -52.834491 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -0.932 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -77.794131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.794131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.794131 (E_RNA) where: Base-Base interactions energy: -42.601 where: short stacking energy: -28.402 Base-Backbone interact. energy: -0.138 local terms energy: -35.054805 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: 0.312 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: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -221.649654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.649654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.649654 (E_RNA) where: Base-Base interactions energy: -139.544 where: short stacking energy: -64.220 Base-Backbone interact. energy: -0.099 local terms energy: -82.007116 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -201.141475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.141475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.141475 (E_RNA) where: Base-Base interactions energy: -122.995 where: short stacking energy: -60.713 Base-Backbone interact. energy: -0.917 local terms energy: -77.229536 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -191.953545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.953545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.953545 (E_RNA) where: Base-Base interactions energy: -120.731 where: short stacking energy: -62.100 Base-Backbone interact. energy: -0.074 local terms energy: -71.148592 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -168.415498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.415498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.415498 (E_RNA) where: Base-Base interactions energy: -106.670 where: short stacking energy: -47.810 Base-Backbone interact. energy: -0.109 local terms energy: -61.636893 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -12.605 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -159.172355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.172355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.172355 (E_RNA) where: Base-Base interactions energy: -103.590 where: short stacking energy: -50.609 Base-Backbone interact. energy: -0.131 local terms energy: -55.451507 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -6.796 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -96.418927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.418927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.418927 (E_RNA) where: Base-Base interactions energy: -40.599 where: short stacking energy: -30.309 Base-Backbone interact. energy: -0.098 local terms energy: -55.722107 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -80.169453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.169453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.169453 (E_RNA) where: Base-Base interactions energy: -23.575 where: short stacking energy: -19.252 Base-Backbone interact. energy: -1.269 local terms energy: -55.325544 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -98.558391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.558391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.558391 (E_RNA) where: Base-Base interactions energy: -53.681 where: short stacking energy: -29.669 Base-Backbone interact. energy: 1.612 local terms energy: -46.489379 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -4.070 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -76.435922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.435922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.435922 (E_RNA) where: Base-Base interactions energy: -25.085 where: short stacking energy: -25.085 Base-Backbone interact. energy: -0.178 local terms energy: -51.173051 where: bonds (distance) C4'-P energy: -8.841 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -72.855871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.855871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.855871 (E_RNA) where: Base-Base interactions energy: -30.703 where: short stacking energy: -30.703 Base-Backbone interact. energy: 0.471 local terms energy: -42.623724 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -7.089 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: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -209.215067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.215067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.215067 (E_RNA) where: Base-Base interactions energy: -137.205 where: short stacking energy: -51.641 Base-Backbone interact. energy: -0.001 local terms energy: -72.009667 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -199.973385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.973385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.973385 (E_RNA) where: Base-Base interactions energy: -127.615 where: short stacking energy: -60.432 Base-Backbone interact. energy: 0.202 local terms energy: -72.559907 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -12.011 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -196.332988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.332988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.332988 (E_RNA) where: Base-Base interactions energy: -128.195 where: short stacking energy: -61.549 Base-Backbone interact. energy: 0.129 local terms energy: -68.266478 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -154.376520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.376520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.376520 (E_RNA) where: Base-Base interactions energy: -93.685 where: short stacking energy: -42.841 Base-Backbone interact. energy: -0.238 local terms energy: -60.452785 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -8.406 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -180.775532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.775532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.775532 (E_RNA) where: Base-Base interactions energy: -118.495 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.176 local terms energy: -62.103761 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -81.635641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.635641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.635641 (E_RNA) where: Base-Base interactions energy: -26.616 where: short stacking energy: -23.982 Base-Backbone interact. energy: -0.019 local terms energy: -54.999665 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -92.959092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.959092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.959092 (E_RNA) where: Base-Base interactions energy: -45.504 where: short stacking energy: -23.957 Base-Backbone interact. energy: 0.763 local terms energy: -48.217754 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -6.845 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -76.897340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.897340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.897340 (E_RNA) where: Base-Base interactions energy: -31.686 where: short stacking energy: -19.855 Base-Backbone interact. energy: -0.228 local terms energy: -44.982628 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -69.266193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.266193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.266193 (E_RNA) where: Base-Base interactions energy: -20.123 where: short stacking energy: -20.116 Base-Backbone interact. energy: 0.561 local terms energy: -49.703838 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -4.392 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -77.212870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.212870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.212870 (E_RNA) where: Base-Base interactions energy: -26.379 where: short stacking energy: -15.210 Base-Backbone interact. energy: -1.942 local terms energy: -48.892304 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -5.567 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -219.457864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.457864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.457864 (E_RNA) where: Base-Base interactions energy: -142.793 where: short stacking energy: -62.462 Base-Backbone interact. energy: -0.047 local terms energy: -76.617630 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -20.526 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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -202.864916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.864916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.864916 (E_RNA) where: Base-Base interactions energy: -123.470 where: short stacking energy: -54.750 Base-Backbone interact. energy: -0.987 local terms energy: -78.407195 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -205.819176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.819176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.819176 (E_RNA) where: Base-Base interactions energy: -130.083 where: short stacking energy: -66.621 Base-Backbone interact. energy: -0.004 local terms energy: -75.732203 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -179.257696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.257696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.257696 (E_RNA) where: Base-Base interactions energy: -118.483 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.130 local terms energy: -60.643958 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -162.006803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.006803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.006803 (E_RNA) where: Base-Base interactions energy: -104.183 where: short stacking energy: -37.343 Base-Backbone interact. energy: -0.256 local terms energy: -57.568149 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -90.564738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.564738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.564738 (E_RNA) where: Base-Base interactions energy: -51.655 where: short stacking energy: -24.862 Base-Backbone interact. energy: -0.452 local terms energy: -38.457232 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -8.015 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: 0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -84.201146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.201146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.201146 (E_RNA) where: Base-Base interactions energy: -39.902 where: short stacking energy: -25.215 Base-Backbone interact. energy: -0.244 local terms energy: -44.054387 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -73.997708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.997708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.997708 (E_RNA) where: Base-Base interactions energy: -28.929 where: short stacking energy: -21.367 Base-Backbone interact. energy: -0.773 local terms energy: -44.295769 where: bonds (distance) C4'-P energy: -8.335 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -68.036282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.036282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.036282 (E_RNA) where: Base-Base interactions energy: -24.432 where: short stacking energy: -22.193 Base-Backbone interact. energy: -0.219 local terms energy: -43.385704 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -69.443046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.443046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.443046 (E_RNA) where: Base-Base interactions energy: -25.916 where: short stacking energy: -25.463 Base-Backbone interact. energy: -0.490 local terms energy: -43.036432 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -202.998526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.998526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.998526 (E_RNA) where: Base-Base interactions energy: -131.206 where: short stacking energy: -65.670 Base-Backbone interact. energy: -0.668 local terms energy: -71.124586 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -209.170707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.170707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.170707 (E_RNA) where: Base-Base interactions energy: -138.433 where: short stacking energy: -50.851 Base-Backbone interact. energy: 0.602 local terms energy: -71.339467 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -19.637 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -207.525712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.525712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.525712 (E_RNA) where: Base-Base interactions energy: -138.559 where: short stacking energy: -66.889 Base-Backbone interact. energy: -0.026 local terms energy: -68.940736 where: bonds (distance) C4'-P energy: -9.690 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -167.274649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.274649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.274649 (E_RNA) where: Base-Base interactions energy: -101.714 where: short stacking energy: -46.127 Base-Backbone interact. energy: -0.014 local terms energy: -65.547349 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -12.047 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -165.753081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.753081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.753081 (E_RNA) where: Base-Base interactions energy: -102.913 where: short stacking energy: -51.273 Base-Backbone interact. energy: -0.210 local terms energy: -62.629995 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -87.935808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.935808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.935808 (E_RNA) where: Base-Base interactions energy: -27.917 where: short stacking energy: -27.917 Base-Backbone interact. energy: -0.069 local terms energy: -59.950155 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -83.588293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.588293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.588293 (E_RNA) where: Base-Base interactions energy: -26.851 where: short stacking energy: -24.696 Base-Backbone interact. energy: -0.026 local terms energy: -56.710892 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -10.567 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: 132 Temperature: 1.250000 Total energy: -88.516863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.516863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.516863 (E_RNA) where: Base-Base interactions energy: -37.235 where: short stacking energy: -19.106 Base-Backbone interact. energy: -0.133 local terms energy: -51.148518 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -8.596 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: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -86.863955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.863955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.863955 (E_RNA) where: Base-Base interactions energy: -33.486 where: short stacking energy: -33.486 Base-Backbone interact. energy: -0.008 local terms energy: -53.370879 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -68.258785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.258785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.258785 (E_RNA) where: Base-Base interactions energy: -23.134 where: short stacking energy: -23.134 Base-Backbone interact. energy: 0.211 local terms energy: -45.335730 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -213.253770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.253770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.253770 (E_RNA) where: Base-Base interactions energy: -138.432 where: short stacking energy: -56.696 Base-Backbone interact. energy: 0.113 local terms energy: -74.935047 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -201.679929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.679929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.679929 (E_RNA) where: Base-Base interactions energy: -128.389 where: short stacking energy: -54.516 Base-Backbone interact. energy: -0.086 local terms energy: -73.204784 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -191.708960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.708960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.708960 (E_RNA) where: Base-Base interactions energy: -122.317 where: short stacking energy: -56.688 Base-Backbone interact. energy: -0.963 local terms energy: -68.428758 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -3.481 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -159.558934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.558934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.558934 (E_RNA) where: Base-Base interactions energy: -94.784 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.002 local terms energy: -64.773006 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -160.266390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.266390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.266390 (E_RNA) where: Base-Base interactions energy: -105.040 where: short stacking energy: -51.858 Base-Backbone interact. energy: -0.021 local terms energy: -55.204785 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -10.284 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -8.943 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: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -80.558829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.558829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.558829 (E_RNA) where: Base-Base interactions energy: -28.435 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.221 local terms energy: -51.902662 where: bonds (distance) C4'-P energy: -7.731 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -10.547 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: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -74.634693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.634693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.634693 (E_RNA) where: Base-Base interactions energy: -29.462 where: short stacking energy: -21.234 Base-Backbone interact. energy: -0.158 local terms energy: -45.014633 where: bonds (distance) C4'-P energy: -8.123 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -10.683 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -81.741494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.741494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.741494 (E_RNA) where: Base-Base interactions energy: -30.047 where: short stacking energy: -30.047 Base-Backbone interact. energy: -0.355 local terms energy: -51.339253 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -78.466452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.466452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.466452 (E_RNA) where: Base-Base interactions energy: -30.489 where: short stacking energy: -23.572 Base-Backbone interact. energy: -0.085 local terms energy: -47.892423 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -8.135 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -6.292 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -67.743713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.743713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.743713 (E_RNA) where: Base-Base interactions energy: -30.344 where: short stacking energy: -25.896 Base-Backbone interact. energy: -0.246 local terms energy: -37.153653 where: bonds (distance) C4'-P energy: -7.363 bonds (distance) P-C4' energy: -8.521 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -194.878571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.878571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.878571 (E_RNA) where: Base-Base interactions energy: -118.134 where: short stacking energy: -53.194 Base-Backbone interact. energy: -0.044 local terms energy: -76.700005 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -200.349772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.349772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.349772 (E_RNA) where: Base-Base interactions energy: -128.944 where: short stacking energy: -68.377 Base-Backbone interact. energy: -0.138 local terms energy: -71.268436 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -4.248 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: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -192.083381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.083381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.083381 (E_RNA) where: Base-Base interactions energy: -126.909 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.456 local terms energy: -64.718405 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -171.895634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.895634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.895634 (E_RNA) where: Base-Base interactions energy: -104.933 where: short stacking energy: -45.121 Base-Backbone interact. energy: -0.139 local terms energy: -66.824138 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -148.789845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.789845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.789845 (E_RNA) where: Base-Base interactions energy: -97.562 where: short stacking energy: -37.828 Base-Backbone interact. energy: -0.719 local terms energy: -50.508438 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -83.325085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.325085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.325085 (E_RNA) where: Base-Base interactions energy: -33.542 where: short stacking energy: -32.541 Base-Backbone interact. energy: -0.623 local terms energy: -49.160402 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -106.755425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.755425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.755425 (E_RNA) where: Base-Base interactions energy: -51.214 where: short stacking energy: -19.647 Base-Backbone interact. energy: -0.621 local terms energy: -54.919916 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -3.741 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: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -90.821486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.821486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.821486 (E_RNA) where: Base-Base interactions energy: -36.051 where: short stacking energy: -31.236 Base-Backbone interact. energy: -0.140 local terms energy: -54.630479 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -9.100 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: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -80.591999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.591999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.591999 (E_RNA) where: Base-Base interactions energy: -27.799 where: short stacking energy: -22.567 Base-Backbone interact. energy: -0.179 local terms energy: -52.614168 where: bonds (distance) C4'-P energy: -8.314 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -5.527 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: 134 Temperature: 1.350000 Total energy: -79.559621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.559621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.559621 (E_RNA) where: Base-Base interactions energy: -30.922 where: short stacking energy: -24.428 Base-Backbone interact. energy: -0.018 local terms energy: -48.619728 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -193.404351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.404351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.404351 (E_RNA) where: Base-Base interactions energy: -125.954 where: short stacking energy: -47.603 Base-Backbone interact. energy: -0.561 local terms energy: -66.889472 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -15.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -193.224521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.224521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.224521 (E_RNA) where: Base-Base interactions energy: -123.799 where: short stacking energy: -49.501 Base-Backbone interact. energy: -0.069 local terms energy: -69.356211 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -15.884 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -193.792970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.792970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.792970 (E_RNA) where: Base-Base interactions energy: -121.371 where: short stacking energy: -56.602 Base-Backbone interact. energy: -0.001 local terms energy: -72.420157 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -181.719741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.719741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.719741 (E_RNA) where: Base-Base interactions energy: -115.212 where: short stacking energy: -55.262 Base-Backbone interact. energy: -0.369 local terms energy: -66.138652 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -164.203169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.203169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.203169 (E_RNA) where: Base-Base interactions energy: -101.782 where: short stacking energy: -47.030 Base-Backbone interact. energy: -0.061 local terms energy: -62.360721 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -109.054537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.054537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.054537 (E_RNA) where: Base-Base interactions energy: -44.774 where: short stacking energy: -30.160 Base-Backbone interact. energy: 0.145 local terms energy: -64.424806 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -4.818 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -95.245964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.245964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.245964 (E_RNA) where: Base-Base interactions energy: -44.567 where: short stacking energy: -26.088 Base-Backbone interact. energy: -0.052 local terms energy: -50.626988 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -92.601179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.601179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.601179 (E_RNA) where: Base-Base interactions energy: -36.513 where: short stacking energy: -27.835 Base-Backbone interact. energy: -0.016 local terms energy: -56.072361 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -8.392 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: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -89.732627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.732627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.732627 (E_RNA) where: Base-Base interactions energy: -41.989 where: short stacking energy: -24.184 Base-Backbone interact. energy: -0.107 local terms energy: -47.636735 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -9.430 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -10.360 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -74.430389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.430389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.430389 (E_RNA) where: Base-Base interactions energy: -21.860 where: short stacking energy: -21.145 Base-Backbone interact. energy: 2.140 local terms energy: -54.710322 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -5.228 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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -211.797121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.797121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.797121 (E_RNA) where: Base-Base interactions energy: -139.369 where: short stacking energy: -60.098 Base-Backbone interact. energy: -0.016 local terms energy: -72.411748 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -190.196364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.196364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.196364 (E_RNA) where: Base-Base interactions energy: -117.919 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.005 local terms energy: -72.271970 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -185.082145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.082145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.082145 (E_RNA) where: Base-Base interactions energy: -113.608 where: short stacking energy: -45.365 Base-Backbone interact. energy: -0.395 local terms energy: -71.078645 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -14.401 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -186.503977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.503977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.503977 (E_RNA) where: Base-Base interactions energy: -118.643 where: short stacking energy: -57.653 Base-Backbone interact. energy: -0.619 local terms energy: -67.241829 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -159.402859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.402859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.402859 (E_RNA) where: Base-Base interactions energy: -100.563 where: short stacking energy: -47.223 Base-Backbone interact. energy: -0.005 local terms energy: -58.834294 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -116.418158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.418158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.418158 (E_RNA) where: Base-Base interactions energy: -59.420 where: short stacking energy: -30.804 Base-Backbone interact. energy: -0.152 local terms energy: -56.846229 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -6.442 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: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -88.071611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.071611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.071611 (E_RNA) where: Base-Base interactions energy: -36.218 where: short stacking energy: -24.981 Base-Backbone interact. energy: -1.210 local terms energy: -50.643149 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -2.888 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: 136 Temperature: 1.250000 Total energy: -78.038958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.038958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.038958 (E_RNA) where: Base-Base interactions energy: -28.661 where: short stacking energy: -24.783 Base-Backbone interact. energy: -0.260 local terms energy: -49.117751 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: 2.142 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: 136 Temperature: 1.300000 Total energy: -83.508312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.508312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.508312 (E_RNA) where: Base-Base interactions energy: -30.522 where: short stacking energy: -22.014 Base-Backbone interact. energy: -0.426 local terms energy: -52.560600 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -72.288715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.288715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.288715 (E_RNA) where: Base-Base interactions energy: -21.830 where: short stacking energy: -16.099 Base-Backbone interact. energy: -0.047 local terms energy: -50.411815 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -4.648 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -212.967462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.967462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.967462 (E_RNA) where: Base-Base interactions energy: -136.533 where: short stacking energy: -58.450 Base-Backbone interact. energy: -0.234 local terms energy: -76.200511 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -202.770001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.770001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.770001 (E_RNA) where: Base-Base interactions energy: -126.120 where: short stacking energy: -59.642 Base-Backbone interact. energy: -0.019 local terms energy: -76.630826 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -18.665 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -195.171973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.171973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.171973 (E_RNA) where: Base-Base interactions energy: -125.416 where: short stacking energy: -54.980 Base-Backbone interact. energy: 1.594 local terms energy: -71.350483 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -18.006 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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -180.157992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.157992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.157992 (E_RNA) where: Base-Base interactions energy: -117.284 where: short stacking energy: -43.663 Base-Backbone interact. energy: -0.164 local terms energy: -62.709806 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -170.569907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.569907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.569907 (E_RNA) where: Base-Base interactions energy: -97.921 where: short stacking energy: -48.180 Base-Backbone interact. energy: -0.023 local terms energy: -72.626538 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -91.220691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.220691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.220691 (E_RNA) where: Base-Base interactions energy: -28.109 where: short stacking energy: -28.109 Base-Backbone interact. energy: -0.016 local terms energy: -63.095892 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -88.849588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.849588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.849588 (E_RNA) where: Base-Base interactions energy: -33.041 where: short stacking energy: -32.788 Base-Backbone interact. energy: 0.843 local terms energy: -56.651958 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -80.619587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.619587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.619587 (E_RNA) where: Base-Base interactions energy: -25.520 where: short stacking energy: -13.049 Base-Backbone interact. energy: -2.003 local terms energy: -53.096902 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -86.495314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.495314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.495314 (E_RNA) where: Base-Base interactions energy: -40.031 where: short stacking energy: -20.976 Base-Backbone interact. energy: 0.059 local terms energy: -46.523373 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: 4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -70.056377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.056377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.056377 (E_RNA) where: Base-Base interactions energy: -17.120 where: short stacking energy: -11.444 Base-Backbone interact. energy: -0.227 local terms energy: -52.710061 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -12.441 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -213.330919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.330919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.330919 (E_RNA) where: Base-Base interactions energy: -138.600 where: short stacking energy: -65.564 Base-Backbone interact. energy: -0.155 local terms energy: -74.576035 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -194.084364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.084364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.084364 (E_RNA) where: Base-Base interactions energy: -118.449 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.079 local terms energy: -75.556341 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -177.228429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.228429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.228429 (E_RNA) where: Base-Base interactions energy: -113.497 where: short stacking energy: -58.102 Base-Backbone interact. energy: -0.583 local terms energy: -63.148583 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -171.194221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.194221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.194221 (E_RNA) where: Base-Base interactions energy: -112.563 where: short stacking energy: -40.798 Base-Backbone interact. energy: -0.391 local terms energy: -58.239596 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -10.625 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: 138 Temperature: 1.100000 Total energy: -99.095580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.095580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.095580 (E_RNA) where: Base-Base interactions energy: -42.365 where: short stacking energy: -30.401 Base-Backbone interact. energy: -0.011 local terms energy: -56.719605 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -6.410 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -190.083213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.083213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.083213 (E_RNA) where: Base-Base interactions energy: -122.967 where: short stacking energy: -55.245 Base-Backbone interact. energy: -0.133 local terms energy: -66.983120 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -81.667841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.667841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.667841 (E_RNA) where: Base-Base interactions energy: -38.303 where: short stacking energy: -26.075 Base-Backbone interact. energy: 2.636 local terms energy: -46.000475 where: bonds (distance) C4'-P energy: -7.338 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -78.385558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.385558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.385558 (E_RNA) where: Base-Base interactions energy: -39.054 where: short stacking energy: -31.408 Base-Backbone interact. energy: -0.142 local terms energy: -39.190177 where: bonds (distance) C4'-P energy: -8.452 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -92.408228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.408228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.408228 (E_RNA) where: Base-Base interactions energy: -39.572 where: short stacking energy: -16.886 Base-Backbone interact. energy: -0.085 local terms energy: -52.751343 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -4.506 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: 138 Temperature: 1.350000 Total energy: -76.761671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.761671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.761671 (E_RNA) where: Base-Base interactions energy: -28.237 where: short stacking energy: -15.605 Base-Backbone interact. energy: 0.717 local terms energy: -49.241853 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -210.395269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.395269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.395269 (E_RNA) where: Base-Base interactions energy: -133.586 where: short stacking energy: -61.441 Base-Backbone interact. energy: -0.641 local terms energy: -76.168360 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -198.609084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.609084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.609084 (E_RNA) where: Base-Base interactions energy: -116.638 where: short stacking energy: -56.697 Base-Backbone interact. energy: -2.178 local terms energy: -79.793862 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -178.550978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.550978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.550978 (E_RNA) where: Base-Base interactions energy: -104.538 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.121 local terms energy: -73.891311 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -16.312 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: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -194.403142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.403142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.403142 (E_RNA) where: Base-Base interactions energy: -126.295 where: short stacking energy: -45.742 Base-Backbone interact. energy: -0.104 local terms energy: -68.004300 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -97.439186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.439186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.439186 (E_RNA) where: Base-Base interactions energy: -35.557 where: short stacking energy: -35.557 Base-Backbone interact. energy: -0.053 local terms energy: -61.829147 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -187.329779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.329779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.329779 (E_RNA) where: Base-Base interactions energy: -120.835 where: short stacking energy: -50.224 Base-Backbone interact. energy: 0.706 local terms energy: -67.200770 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -92.950542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.950542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.950542 (E_RNA) where: Base-Base interactions energy: -55.015 where: short stacking energy: -18.510 Base-Backbone interact. energy: -0.237 local terms energy: -37.699176 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: 5.100 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -90.057961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.057961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.057961 (E_RNA) where: Base-Base interactions energy: -31.138 where: short stacking energy: -30.887 Base-Backbone interact. energy: -0.101 local terms energy: -58.818974 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -72.872439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.872439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.872439 (E_RNA) where: Base-Base interactions energy: -23.806 where: short stacking energy: -23.806 Base-Backbone interact. energy: -0.069 local terms energy: -48.997351 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -79.688696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.688696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.688696 (E_RNA) where: Base-Base interactions energy: -28.587 where: short stacking energy: -22.117 Base-Backbone interact. energy: -0.179 local terms energy: -50.922002 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -3.764 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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -213.930670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.930670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.930670 (E_RNA) where: Base-Base interactions energy: -137.330 where: short stacking energy: -69.030 Base-Backbone interact. energy: -0.012 local terms energy: -76.588649 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -20.144 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -201.503936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.503936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.503936 (E_RNA) where: Base-Base interactions energy: -127.654 where: short stacking energy: -64.031 Base-Backbone interact. energy: 0.562 local terms energy: -74.411620 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -11.269 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: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -194.633521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.633521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.633521 (E_RNA) where: Base-Base interactions energy: -127.910 where: short stacking energy: -48.716 Base-Backbone interact. energy: -0.267 local terms energy: -66.455676 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -191.061218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.061218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.061218 (E_RNA) where: Base-Base interactions energy: -123.622 where: short stacking energy: -55.713 Base-Backbone interact. energy: -0.007 local terms energy: -67.431421 where: bonds (distance) C4'-P energy: -7.997 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -172.114736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.114736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.114736 (E_RNA) where: Base-Base interactions energy: -110.921 where: short stacking energy: -50.584 Base-Backbone interact. energy: -0.059 local terms energy: -61.134592 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -15.855 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -86.926970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.926970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.926970 (E_RNA) where: Base-Base interactions energy: -36.684 where: short stacking energy: -26.303 Base-Backbone interact. energy: -0.168 local terms energy: -50.075380 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -89.455674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.455674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.455674 (E_RNA) where: Base-Base interactions energy: -34.122 where: short stacking energy: -33.925 Base-Backbone interact. energy: 0.253 local terms energy: -55.586567 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -91.843818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.843818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.843818 (E_RNA) where: Base-Base interactions energy: -47.461 where: short stacking energy: -20.918 Base-Backbone interact. energy: -0.304 local terms energy: -44.078644 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -98.122644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.122644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.122644 (E_RNA) where: Base-Base interactions energy: -54.799 where: short stacking energy: -30.847 Base-Backbone interact. energy: -0.278 local terms energy: -43.045844 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -2.501 tors. eta vs tors. theta energy: -1.931 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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -74.703181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.703181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.703181 (E_RNA) where: Base-Base interactions energy: -26.016 where: short stacking energy: -9.948 Base-Backbone interact. energy: -0.067 local terms energy: -48.620144 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -9.092 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -215.780218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.780218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.780218 (E_RNA) where: Base-Base interactions energy: -144.735 where: short stacking energy: -65.303 Base-Backbone interact. energy: -0.060 local terms energy: -70.984844 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -19.839 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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -207.662163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.662163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.662163 (E_RNA) where: Base-Base interactions energy: -133.051 where: short stacking energy: -67.791 Base-Backbone interact. energy: -0.194 local terms energy: -74.416574 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -186.964154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.964154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.964154 (E_RNA) where: Base-Base interactions energy: -119.292 where: short stacking energy: -53.507 Base-Backbone interact. energy: -0.084 local terms energy: -67.587464 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -193.848009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.848009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.848009 (E_RNA) where: Base-Base interactions energy: -120.693 where: short stacking energy: -58.363 Base-Backbone interact. energy: -0.408 local terms energy: -72.747048 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -167.460622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.460622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.460622 (E_RNA) where: Base-Base interactions energy: -97.540 where: short stacking energy: -43.020 Base-Backbone interact. energy: -0.832 local terms energy: -69.088603 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -13.796 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -97.111271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.111271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.111271 (E_RNA) where: Base-Base interactions energy: -46.544 where: short stacking energy: -34.513 Base-Backbone interact. energy: -0.002 local terms energy: -50.565339 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -79.586765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.586765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.586765 (E_RNA) where: Base-Base interactions energy: -34.303 where: short stacking energy: -20.428 Base-Backbone interact. energy: 0.493 local terms energy: -45.777638 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: 3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -81.311062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.311062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.311062 (E_RNA) where: Base-Base interactions energy: -31.201 where: short stacking energy: -6.707 Base-Backbone interact. energy: -0.446 local terms energy: -49.663982 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: 3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -71.273868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.273868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.273868 (E_RNA) where: Base-Base interactions energy: -31.223 where: short stacking energy: -15.324 Base-Backbone interact. energy: -0.240 local terms energy: -39.810787 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -6.975 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: 3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -68.802656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.802656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.802656 (E_RNA) where: Base-Base interactions energy: -22.903 where: short stacking energy: -16.375 Base-Backbone interact. energy: -0.102 local terms energy: -45.797642 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: 3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -222.575456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.575456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.575456 (E_RNA) where: Base-Base interactions energy: -141.131 where: short stacking energy: -66.761 Base-Backbone interact. energy: -0.016 local terms energy: -81.427667 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -214.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.910998 (E_RNA) where: Base-Base interactions energy: -141.593 where: short stacking energy: -58.052 Base-Backbone interact. energy: -0.254 local terms energy: -73.064008 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -185.283292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.283292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.283292 (E_RNA) where: Base-Base interactions energy: -124.511 where: short stacking energy: -45.202 Base-Backbone interact. energy: -0.154 local terms energy: -60.618674 where: bonds (distance) C4'-P energy: -7.732 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -171.425094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.425094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.425094 (E_RNA) where: Base-Base interactions energy: -116.392 where: short stacking energy: -49.333 Base-Backbone interact. energy: -0.112 local terms energy: -54.920656 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -88.931109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.931109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.931109 (E_RNA) where: Base-Base interactions energy: -38.420 where: short stacking energy: -37.498 Base-Backbone interact. energy: -0.223 local terms energy: -50.288098 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -2.802 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -147.593246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.593246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.593246 (E_RNA) where: Base-Base interactions energy: -83.849 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.124 local terms energy: -63.620702 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -97.474313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.474313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.474313 (E_RNA) where: Base-Base interactions energy: -43.041 where: short stacking energy: -23.474 Base-Backbone interact. energy: -0.179 local terms energy: -54.254593 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -85.211818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.211818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.211818 (E_RNA) where: Base-Base interactions energy: -28.778 where: short stacking energy: -26.965 Base-Backbone interact. energy: -0.271 local terms energy: -56.163368 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -82.979537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.979537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.979537 (E_RNA) where: Base-Base interactions energy: -28.893 where: short stacking energy: -23.166 Base-Backbone interact. energy: -0.007 local terms energy: -54.079926 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -10.009 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -72.673213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.673213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.673213 (E_RNA) where: Base-Base interactions energy: -27.103 where: short stacking energy: -21.939 Base-Backbone interact. energy: -0.148 local terms energy: -45.422548 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -208.647725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.647725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.647725 (E_RNA) where: Base-Base interactions energy: -136.477 where: short stacking energy: -69.403 Base-Backbone interact. energy: -0.003 local terms energy: -72.167227 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -18.552 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: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -209.668959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.668959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.668959 (E_RNA) where: Base-Base interactions energy: -133.688 where: short stacking energy: -52.202 Base-Backbone interact. energy: -0.124 local terms energy: -75.856305 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -11.490 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -208.914850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.914850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.914850 (E_RNA) where: Base-Base interactions energy: -135.748 where: short stacking energy: -66.092 Base-Backbone interact. energy: -0.001 local terms energy: -73.166027 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -165.210810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.210810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.210810 (E_RNA) where: Base-Base interactions energy: -104.944 where: short stacking energy: -49.715 Base-Backbone interact. energy: -0.175 local terms energy: -60.091946 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -90.439954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.439954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.439954 (E_RNA) where: Base-Base interactions energy: -39.702 where: short stacking energy: -26.148 Base-Backbone interact. energy: -1.490 local terms energy: -49.247461 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -163.137459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.137459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.137459 (E_RNA) where: Base-Base interactions energy: -102.674 where: short stacking energy: -50.858 Base-Backbone interact. energy: -0.153 local terms energy: -60.311154 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -13.766 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -86.226235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.226235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.226235 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -17.919 Base-Backbone interact. energy: -0.056 local terms energy: -49.454610 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -10.203 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: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -82.827257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.827257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.827257 (E_RNA) where: Base-Base interactions energy: -34.216 where: short stacking energy: -15.159 Base-Backbone interact. energy: 0.038 local terms energy: -48.649325 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -79.589014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.589014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.589014 (E_RNA) where: Base-Base interactions energy: -25.832 where: short stacking energy: -23.659 Base-Backbone interact. energy: -0.064 local terms energy: -53.692997 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -77.676494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.676494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.676494 (E_RNA) where: Base-Base interactions energy: -26.912 where: short stacking energy: -16.919 Base-Backbone interact. energy: -0.261 local terms energy: -50.503621 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -6.359 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: 144 Temperature: 0.900000 Total energy: -206.983513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.983513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.983513 (E_RNA) where: Base-Base interactions energy: -130.261 where: short stacking energy: -51.904 Base-Backbone interact. energy: -0.013 local terms energy: -76.709035 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -199.941343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.941343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.941343 (E_RNA) where: Base-Base interactions energy: -127.292 where: short stacking energy: -64.712 Base-Backbone interact. energy: -0.010 local terms energy: -72.639019 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -11.527 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -201.890494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.890494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.890494 (E_RNA) where: Base-Base interactions energy: -131.476 where: short stacking energy: -62.068 Base-Backbone interact. energy: -0.645 local terms energy: -69.769163 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -18.619 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -169.015634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.015634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.015634 (E_RNA) where: Base-Base interactions energy: -105.834 where: short stacking energy: -46.960 Base-Backbone interact. energy: -0.237 local terms energy: -62.945282 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -12.787 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -169.415822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.415822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.415822 (E_RNA) where: Base-Base interactions energy: -101.577 where: short stacking energy: -41.808 Base-Backbone interact. energy: -0.200 local terms energy: -67.638808 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -86.197347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.197347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.197347 (E_RNA) where: Base-Base interactions energy: -27.445 where: short stacking energy: -23.739 Base-Backbone interact. energy: 0.005 local terms energy: -58.757529 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -9.336 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -93.479234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.479234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.479234 (E_RNA) where: Base-Base interactions energy: -36.844 where: short stacking energy: -22.650 Base-Backbone interact. energy: -0.587 local terms energy: -56.048247 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -9.290 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -84.969722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.969722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.969722 (E_RNA) where: Base-Base interactions energy: -28.655 where: short stacking energy: -19.495 Base-Backbone interact. energy: -0.179 local terms energy: -56.135932 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -3.679 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -85.563252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.563252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.563252 (E_RNA) where: Base-Base interactions energy: -39.626 where: short stacking energy: -21.728 Base-Backbone interact. energy: -0.198 local terms energy: -45.739825 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: 1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -72.646719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.646719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.646719 (E_RNA) where: Base-Base interactions energy: -21.990 where: short stacking energy: -19.021 Base-Backbone interact. energy: -0.084 local terms energy: -50.573011 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -4.741 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: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -228.141661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.141661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.141661 (E_RNA) where: Base-Base interactions energy: -150.298 where: short stacking energy: -62.336 Base-Backbone interact. energy: -0.003 local terms energy: -77.840720 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -184.592672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.592672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.592672 (E_RNA) where: Base-Base interactions energy: -122.726 where: short stacking energy: -41.952 Base-Backbone interact. energy: -0.572 local terms energy: -61.294405 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -10.756 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -192.790769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.790769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.790769 (E_RNA) where: Base-Base interactions energy: -123.086 where: short stacking energy: -51.444 Base-Backbone interact. energy: -0.004 local terms energy: -69.700520 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -180.668216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.668216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.668216 (E_RNA) where: Base-Base interactions energy: -111.061 where: short stacking energy: -54.382 Base-Backbone interact. energy: -0.024 local terms energy: -69.583167 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -11.369 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: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -169.239134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.239134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.239134 (E_RNA) where: Base-Base interactions energy: -106.026 where: short stacking energy: -48.869 Base-Backbone interact. energy: -0.141 local terms energy: -63.071713 where: bonds (distance) C4'-P energy: -8.182 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -13.097 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -86.362693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.362693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.362693 (E_RNA) where: Base-Base interactions energy: -34.364 where: short stacking energy: -32.966 Base-Backbone interact. energy: -0.050 local terms energy: -51.948554 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -85.655996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.655996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.655996 (E_RNA) where: Base-Base interactions energy: -29.125 where: short stacking energy: -26.697 Base-Backbone interact. energy: -0.050 local terms energy: -56.481438 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -77.734984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.734984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.734984 (E_RNA) where: Base-Base interactions energy: -27.600 where: short stacking energy: -21.664 Base-Backbone interact. energy: -0.174 local terms energy: -49.960756 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -89.349154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.349154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.349154 (E_RNA) where: Base-Base interactions energy: -40.492 where: short stacking energy: -21.798 Base-Backbone interact. energy: -0.197 local terms energy: -48.660019 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -70.440037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.440037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.440037 (E_RNA) where: Base-Base interactions energy: -32.424 where: short stacking energy: -22.062 Base-Backbone interact. energy: -0.146 local terms energy: -37.869339 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -5.700 flat angles C4'-P-C4' energy: -10.390 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -215.112238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.112238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.112238 (E_RNA) where: Base-Base interactions energy: -143.554 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.031 local terms energy: -71.527461 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -195.275207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.275207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.275207 (E_RNA) where: Base-Base interactions energy: -123.801 where: short stacking energy: -49.377 Base-Backbone interact. energy: -0.806 local terms energy: -70.668817 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -15.762 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -186.185606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.185606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.185606 (E_RNA) where: Base-Base interactions energy: -118.225 where: short stacking energy: -52.184 Base-Backbone interact. energy: -0.173 local terms energy: -67.787030 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -190.784751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.784751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.784751 (E_RNA) where: Base-Base interactions energy: -126.788 where: short stacking energy: -44.702 Base-Backbone interact. energy: 1.272 local terms energy: -65.269178 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -174.943110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.943110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.943110 (E_RNA) where: Base-Base interactions energy: -106.612 where: short stacking energy: -47.297 Base-Backbone interact. energy: -0.746 local terms energy: -67.585318 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -85.241981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.241981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.241981 (E_RNA) where: Base-Base interactions energy: -32.375 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.221 local terms energy: -52.646423 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -83.517863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.517863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.517863 (E_RNA) where: Base-Base interactions energy: -33.408 where: short stacking energy: -33.146 Base-Backbone interact. energy: -0.108 local terms energy: -50.001835 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -77.696459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.696459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.696459 (E_RNA) where: Base-Base interactions energy: -27.899 where: short stacking energy: -16.782 Base-Backbone interact. energy: -0.179 local terms energy: -49.618074 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -84.490427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.490427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.490427 (E_RNA) where: Base-Base interactions energy: -30.052 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.040 local terms energy: -54.398784 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -5.809 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -68.249544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.249544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.249544 (E_RNA) where: Base-Base interactions energy: -22.092 where: short stacking energy: -18.045 Base-Backbone interact. energy: -0.135 local terms energy: -46.022045 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -217.762824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.762824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.762824 (E_RNA) where: Base-Base interactions energy: -131.952 where: short stacking energy: -64.140 Base-Backbone interact. energy: -0.241 local terms energy: -85.569790 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -14.186 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: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -199.869601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.869601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.869601 (E_RNA) where: Base-Base interactions energy: -126.373 where: short stacking energy: -49.367 Base-Backbone interact. energy: -0.723 local terms energy: -72.774099 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -178.948048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.948048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.948048 (E_RNA) where: Base-Base interactions energy: -116.033 where: short stacking energy: -51.036 Base-Backbone interact. energy: -0.763 local terms energy: -62.152128 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -196.675211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.675211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.675211 (E_RNA) where: Base-Base interactions energy: -128.526 where: short stacking energy: -54.496 Base-Backbone interact. energy: -0.494 local terms energy: -67.654440 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -153.671778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.671778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.671778 (E_RNA) where: Base-Base interactions energy: -102.499 where: short stacking energy: -40.814 Base-Backbone interact. energy: -0.770 local terms energy: -50.402224 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -8.708 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -92.176127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.176127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.176127 (E_RNA) where: Base-Base interactions energy: -37.692 where: short stacking energy: -31.854 Base-Backbone interact. energy: -0.861 local terms energy: -53.623746 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -8.682 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -93.870794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.870794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.870794 (E_RNA) where: Base-Base interactions energy: -39.221 where: short stacking energy: -25.042 Base-Backbone interact. energy: -0.175 local terms energy: -54.475366 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -82.391212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.391212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.391212 (E_RNA) where: Base-Base interactions energy: -39.906 where: short stacking energy: -17.206 Base-Backbone interact. energy: -0.023 local terms energy: -42.461285 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -8.093 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -76.088392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.088392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.088392 (E_RNA) where: Base-Base interactions energy: -17.483 where: short stacking energy: -17.483 Base-Backbone interact. energy: -0.004 local terms energy: -58.601822 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -69.664642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.664642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.664642 (E_RNA) where: Base-Base interactions energy: -22.004 where: short stacking energy: -13.663 Base-Backbone interact. energy: -0.247 local terms energy: -47.412993 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -213.060010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.060010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.060010 (E_RNA) where: Base-Base interactions energy: -138.916 where: short stacking energy: -48.471 Base-Backbone interact. energy: -0.082 local terms energy: -74.061457 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -17.942 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -203.079331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.079331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.079331 (E_RNA) where: Base-Base interactions energy: -129.585 where: short stacking energy: -48.110 Base-Backbone interact. energy: -1.454 local terms energy: -72.040185 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -182.928234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.928234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.928234 (E_RNA) where: Base-Base interactions energy: -117.586 where: short stacking energy: -55.619 Base-Backbone interact. energy: -0.009 local terms energy: -65.333578 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -13.688 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -176.113224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.113224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.113224 (E_RNA) where: Base-Base interactions energy: -108.680 where: short stacking energy: -51.726 Base-Backbone interact. energy: -0.543 local terms energy: -66.889510 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -160.008695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.008695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.008695 (E_RNA) where: Base-Base interactions energy: -101.945 where: short stacking energy: -47.153 Base-Backbone interact. energy: -0.215 local terms energy: -57.848451 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -10.272 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -100.667285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.667285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.667285 (E_RNA) where: Base-Base interactions energy: -50.058 where: short stacking energy: -23.028 Base-Backbone interact. energy: 0.071 local terms energy: -50.680353 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -84.127589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.127589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.127589 (E_RNA) where: Base-Base interactions energy: -37.375 where: short stacking energy: -20.194 Base-Backbone interact. energy: -0.222 local terms energy: -46.531051 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -72.023739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.023739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.023739 (E_RNA) where: Base-Base interactions energy: -20.836 where: short stacking energy: -20.568 Base-Backbone interact. energy: -0.331 local terms energy: -50.856866 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -0.395 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: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -81.431208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.431208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.431208 (E_RNA) where: Base-Base interactions energy: -33.590 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.051 local terms energy: -47.790416 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -7.359 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -73.244318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.244318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.244318 (E_RNA) where: Base-Base interactions energy: -25.220 where: short stacking energy: -24.111 Base-Backbone interact. energy: -0.142 local terms energy: -47.882655 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -10.354 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -214.062577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.062577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.062577 (E_RNA) where: Base-Base interactions energy: -140.379 where: short stacking energy: -52.028 Base-Backbone interact. energy: -0.110 local terms energy: -73.573627 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -18.389 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -197.598331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.598331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.598331 (E_RNA) where: Base-Base interactions energy: -121.566 where: short stacking energy: -53.919 Base-Backbone interact. energy: -0.004 local terms energy: -76.028487 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -15.057 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -184.057748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.057748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.057748 (E_RNA) where: Base-Base interactions energy: -111.885 where: short stacking energy: -51.023 Base-Backbone interact. energy: -0.111 local terms energy: -72.062164 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -157.503363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.503363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.503363 (E_RNA) where: Base-Base interactions energy: -104.055 where: short stacking energy: -46.978 Base-Backbone interact. energy: -0.178 local terms energy: -53.270036 where: bonds (distance) C4'-P energy: -9.674 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -156.805222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.805222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.805222 (E_RNA) where: Base-Base interactions energy: -110.020 where: short stacking energy: -50.151 Base-Backbone interact. energy: -0.237 local terms energy: -46.548656 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -10.050 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -9.181 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -99.986319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.986319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.986319 (E_RNA) where: Base-Base interactions energy: -38.611 where: short stacking energy: -38.611 Base-Backbone interact. energy: -0.113 local terms energy: -61.261764 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -87.630224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.630224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.630224 (E_RNA) where: Base-Base interactions energy: -30.752 where: short stacking energy: -23.735 Base-Backbone interact. energy: -0.317 local terms energy: -56.560722 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -89.667652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.667652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.667652 (E_RNA) where: Base-Base interactions energy: -42.513 where: short stacking energy: -21.922 Base-Backbone interact. energy: -0.279 local terms energy: -46.875764 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -81.316369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.316369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.316369 (E_RNA) where: Base-Base interactions energy: -26.030 where: short stacking energy: -25.791 Base-Backbone interact. energy: -0.017 local terms energy: -55.269985 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -6.544 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -72.199852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.199852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.199852 (E_RNA) where: Base-Base interactions energy: -31.555 where: short stacking energy: -29.014 Base-Backbone interact. energy: -0.204 local terms energy: -40.441320 where: bonds (distance) C4'-P energy: -4.849 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -10.082 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: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -216.859717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.859717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.859717 (E_RNA) where: Base-Base interactions energy: -136.739 where: short stacking energy: -54.635 Base-Backbone interact. energy: -0.004 local terms energy: -80.117020 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -203.179498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.179498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.179498 (E_RNA) where: Base-Base interactions energy: -127.453 where: short stacking energy: -64.214 Base-Backbone interact. energy: -0.057 local terms energy: -75.669285 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -187.766140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.766140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.766140 (E_RNA) where: Base-Base interactions energy: -111.434 where: short stacking energy: -50.762 Base-Backbone interact. energy: -0.215 local terms energy: -76.116969 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -11.889 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: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -162.467906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.467906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.467906 (E_RNA) where: Base-Base interactions energy: -103.965 where: short stacking energy: -38.422 Base-Backbone interact. energy: -0.261 local terms energy: -58.241035 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -9.138 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: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -164.410889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.410889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.410889 (E_RNA) where: Base-Base interactions energy: -98.336 where: short stacking energy: -44.424 Base-Backbone interact. energy: -0.524 local terms energy: -65.550693 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -11.991 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: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -83.782716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.782716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.782716 (E_RNA) where: Base-Base interactions energy: -30.578 where: short stacking energy: -16.811 Base-Backbone interact. energy: 0.097 local terms energy: -53.301452 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -11.369 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -82.989820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.989820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.989820 (E_RNA) where: Base-Base interactions energy: -20.310 where: short stacking energy: -16.587 Base-Backbone interact. energy: -0.174 local terms energy: -62.506027 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -13.177 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -79.909770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.909770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.909770 (E_RNA) where: Base-Base interactions energy: -29.698 where: short stacking energy: -25.497 Base-Backbone interact. energy: 1.139 local terms energy: -51.351331 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -1.584 tors. eta vs tors. theta energy: -5.051 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -69.640740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.640740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.640740 (E_RNA) where: Base-Base interactions energy: -12.776 where: short stacking energy: -12.363 Base-Backbone interact. energy: -0.810 local terms energy: -56.054039 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -9.065 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -74.577569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.577569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.577569 (E_RNA) where: Base-Base interactions energy: -23.259 where: short stacking energy: -21.742 Base-Backbone interact. energy: -0.097 local terms energy: -51.222182 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -211.442527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.442527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.442527 (E_RNA) where: Base-Base interactions energy: -140.712 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.073 local terms energy: -70.658007 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -192.504715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.504715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.504715 (E_RNA) where: Base-Base interactions energy: -120.184 where: short stacking energy: -59.582 Base-Backbone interact. energy: 0.283 local terms energy: -72.603646 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -195.459207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.459207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.459207 (E_RNA) where: Base-Base interactions energy: -120.675 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.489 local terms energy: -74.295405 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -157.520196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.520196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.520196 (E_RNA) where: Base-Base interactions energy: -96.305 where: short stacking energy: -48.434 Base-Backbone interact. energy: -0.063 local terms energy: -61.152365 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -2.865 tors. eta vs tors. theta energy: -9.577 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -170.129074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.129074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.129074 (E_RNA) where: Base-Base interactions energy: -101.395 where: short stacking energy: -48.232 Base-Backbone interact. energy: -1.149 local terms energy: -67.585117 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -118.758255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.758255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.758255 (E_RNA) where: Base-Base interactions energy: -61.054 where: short stacking energy: -39.410 Base-Backbone interact. energy: 0.282 local terms energy: -57.986550 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -98.288316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.288316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.288316 (E_RNA) where: Base-Base interactions energy: -43.263 where: short stacking energy: -35.856 Base-Backbone interact. energy: -0.017 local terms energy: -55.008401 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -7.337 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: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -89.199701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.199701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.199701 (E_RNA) where: Base-Base interactions energy: -39.129 where: short stacking energy: -26.615 Base-Backbone interact. energy: 1.061 local terms energy: -51.132139 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -5.542 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -4.307 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: 151 Temperature: 1.300000 Total energy: -74.351076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.351076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.351076 (E_RNA) where: Base-Base interactions energy: -28.277 where: short stacking energy: -28.277 Base-Backbone interact. energy: -0.042 local terms energy: -46.031251 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -10.061 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -74.213555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.213555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.213555 (E_RNA) where: Base-Base interactions energy: -26.167 where: short stacking energy: -22.200 Base-Backbone interact. energy: -0.175 local terms energy: -47.871435 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -2.388 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -199.456449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.456449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.456449 (E_RNA) where: Base-Base interactions energy: -129.932 where: short stacking energy: -46.260 Base-Backbone interact. energy: -2.579 local terms energy: -66.945138 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -10.584 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -204.318979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.318979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.318979 (E_RNA) where: Base-Base interactions energy: -135.126 where: short stacking energy: -42.824 Base-Backbone interact. energy: -0.660 local terms energy: -68.532682 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -12.884 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -186.916900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.916900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.916900 (E_RNA) where: Base-Base interactions energy: -125.785 where: short stacking energy: -37.927 Base-Backbone interact. energy: -0.304 local terms energy: -60.827529 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -193.250067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.250067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.250067 (E_RNA) where: Base-Base interactions energy: -123.559 where: short stacking energy: -60.930 Base-Backbone interact. energy: -0.039 local terms energy: -69.652329 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -16.259 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -169.282538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.282538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.282538 (E_RNA) where: Base-Base interactions energy: -104.817 where: short stacking energy: -42.882 Base-Backbone interact. energy: -0.442 local terms energy: -64.023364 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -90.467578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.467578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.467578 (E_RNA) where: Base-Base interactions energy: -37.028 where: short stacking energy: -37.036 Base-Backbone interact. energy: 2.471 local terms energy: -55.910725 where: bonds (distance) C4'-P energy: -9.819 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -86.960749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.960749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.960749 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -16.465 Base-Backbone interact. energy: -0.156 local terms energy: -54.011592 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -84.550081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.550081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.550081 (E_RNA) where: Base-Base interactions energy: -29.096 where: short stacking energy: -23.216 Base-Backbone interact. energy: -0.028 local terms energy: -55.426977 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -2.405 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -79.393243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.393243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.393243 (E_RNA) where: Base-Base interactions energy: -35.912 where: short stacking energy: -33.555 Base-Backbone interact. energy: -0.175 local terms energy: -43.306516 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -2.575 tors. eta vs tors. theta energy: -5.759 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -75.439398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.439398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.439398 (E_RNA) where: Base-Base interactions energy: -27.245 where: short stacking energy: -18.642 Base-Backbone interact. energy: -0.252 local terms energy: -47.942471 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: 2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -203.180959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.180959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.180959 (E_RNA) where: Base-Base interactions energy: -138.714 where: short stacking energy: -38.521 Base-Backbone interact. energy: -0.498 local terms energy: -63.968130 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -201.063915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.063915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.063915 (E_RNA) where: Base-Base interactions energy: -129.916 where: short stacking energy: -48.534 Base-Backbone interact. energy: -0.530 local terms energy: -70.617693 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -202.521518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.521518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.521518 (E_RNA) where: Base-Base interactions energy: -137.541 where: short stacking energy: -52.431 Base-Backbone interact. energy: -0.886 local terms energy: -64.094514 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -11.497 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -198.207284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.207284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.207284 (E_RNA) where: Base-Base interactions energy: -128.666 where: short stacking energy: -57.414 Base-Backbone interact. energy: -0.473 local terms energy: -69.068915 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -170.011066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.011066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.011066 (E_RNA) where: Base-Base interactions energy: -112.615 where: short stacking energy: -48.625 Base-Backbone interact. energy: -0.948 local terms energy: -56.448345 where: bonds (distance) C4'-P energy: -7.955 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -10.326 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: 153 Temperature: 1.150000 Total energy: -94.114879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.114879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.114879 (E_RNA) where: Base-Base interactions energy: -32.943 where: short stacking energy: -28.340 Base-Backbone interact. energy: -0.537 local terms energy: -60.634931 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -86.928437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.928437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.928437 (E_RNA) where: Base-Base interactions energy: -37.066 where: short stacking energy: -29.701 Base-Backbone interact. energy: 0.550 local terms energy: -50.411615 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -75.183355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.183355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.183355 (E_RNA) where: Base-Base interactions energy: -33.747 where: short stacking energy: -17.160 Base-Backbone interact. energy: -0.514 local terms energy: -40.922213 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: 5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -73.895375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.895375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.895375 (E_RNA) where: Base-Base interactions energy: -28.173 where: short stacking energy: -13.481 Base-Backbone interact. energy: -0.695 local terms energy: -45.027520 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: 3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -71.382577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.382577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.382577 (E_RNA) where: Base-Base interactions energy: -38.456 where: short stacking energy: -5.337 Base-Backbone interact. energy: -0.527 local terms energy: -32.398741 where: bonds (distance) C4'-P energy: -6.497 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -209.654426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.654426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.654426 (E_RNA) where: Base-Base interactions energy: -139.393 where: short stacking energy: -50.591 Base-Backbone interact. energy: -0.699 local terms energy: -69.561820 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -13.254 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: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -198.919803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.919803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.919803 (E_RNA) where: Base-Base interactions energy: -137.483 where: short stacking energy: -48.919 Base-Backbone interact. energy: -0.090 local terms energy: -61.347412 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -183.008835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.008835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.008835 (E_RNA) where: Base-Base interactions energy: -116.436 where: short stacking energy: -41.921 Base-Backbone interact. energy: -0.070 local terms energy: -66.503220 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -9.469 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -193.201715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.201715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.201715 (E_RNA) where: Base-Base interactions energy: -127.168 where: short stacking energy: -49.333 Base-Backbone interact. energy: -0.449 local terms energy: -65.584064 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -101.772825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.772825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.772825 (E_RNA) where: Base-Base interactions energy: -47.002 where: short stacking energy: -20.773 Base-Backbone interact. energy: -0.080 local terms energy: -54.691000 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -6.335 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -155.806618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.806618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.806618 (E_RNA) where: Base-Base interactions energy: -99.668 where: short stacking energy: -40.687 Base-Backbone interact. energy: -0.441 local terms energy: -55.697504 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -91.405255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.405255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.405255 (E_RNA) where: Base-Base interactions energy: -34.844 where: short stacking energy: -34.844 Base-Backbone interact. energy: -0.035 local terms energy: -56.526393 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -80.692019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.692019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.692019 (E_RNA) where: Base-Base interactions energy: -24.234 where: short stacking energy: -22.057 Base-Backbone interact. energy: -0.034 local terms energy: -56.424273 where: bonds (distance) C4'-P energy: -9.377 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -5.778 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -80.080591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.080591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.080591 (E_RNA) where: Base-Base interactions energy: -30.607 where: short stacking energy: -19.628 Base-Backbone interact. energy: -0.680 local terms energy: -48.793530 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -8.215 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -76.082911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.082911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.082911 (E_RNA) where: Base-Base interactions energy: -30.361 where: short stacking energy: -27.294 Base-Backbone interact. energy: -0.145 local terms energy: -45.577696 where: bonds (distance) C4'-P energy: -6.994 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -6.385 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: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -209.859481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.859481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.859481 (E_RNA) where: Base-Base interactions energy: -146.401 where: short stacking energy: -40.417 Base-Backbone interact. energy: -0.522 local terms energy: -62.936081 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -11.254 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -193.561864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.561864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.561864 (E_RNA) where: Base-Base interactions energy: -130.349 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.209 local terms energy: -63.003331 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -189.438928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.438928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.438928 (E_RNA) where: Base-Base interactions energy: -114.410 where: short stacking energy: -56.180 Base-Backbone interact. energy: -0.065 local terms energy: -74.963088 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -207.558218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.558218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.558218 (E_RNA) where: Base-Base interactions energy: -145.311 where: short stacking energy: -51.037 Base-Backbone interact. energy: -0.727 local terms energy: -61.520563 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -97.349663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.349663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.349663 (E_RNA) where: Base-Base interactions energy: -51.509 where: short stacking energy: -39.280 Base-Backbone interact. energy: 0.516 local terms energy: -46.356804 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -173.719917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.719917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.719917 (E_RNA) where: Base-Base interactions energy: -112.176 where: short stacking energy: -52.497 Base-Backbone interact. energy: -0.587 local terms energy: -60.956484 where: bonds (distance) C4'-P energy: -8.145 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -84.661617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.661617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.661617 (E_RNA) where: Base-Base interactions energy: -28.033 where: short stacking energy: -27.098 Base-Backbone interact. energy: -1.264 local terms energy: -55.364703 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -86.521532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.521532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.521532 (E_RNA) where: Base-Base interactions energy: -35.631 where: short stacking energy: -27.084 Base-Backbone interact. energy: -0.313 local terms energy: -50.578264 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -9.704 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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -75.631094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.631094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.631094 (E_RNA) where: Base-Base interactions energy: -29.681 where: short stacking energy: -25.899 Base-Backbone interact. energy: -0.052 local terms energy: -45.897299 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -9.548 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -71.870206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.870206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.870206 (E_RNA) where: Base-Base interactions energy: -35.914 where: short stacking energy: -19.658 Base-Backbone interact. energy: -0.549 local terms energy: -35.406753 where: bonds (distance) C4'-P energy: -4.821 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -210.903374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.903374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.903374 (E_RNA) where: Base-Base interactions energy: -144.732 where: short stacking energy: -37.336 Base-Backbone interact. energy: -0.757 local terms energy: -65.414699 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -200.571318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.571318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.571318 (E_RNA) where: Base-Base interactions energy: -136.655 where: short stacking energy: -44.009 Base-Backbone interact. energy: -0.381 local terms energy: -63.535147 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -11.265 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -200.167423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.167423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.167423 (E_RNA) where: Base-Base interactions energy: -131.918 where: short stacking energy: -56.543 Base-Backbone interact. energy: -0.357 local terms energy: -67.892839 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -189.677120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.677120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.677120 (E_RNA) where: Base-Base interactions energy: -124.752 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.020 local terms energy: -64.905206 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -168.607418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.607418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.607418 (E_RNA) where: Base-Base interactions energy: -98.788 where: short stacking energy: -36.616 Base-Backbone interact. energy: 0.275 local terms energy: -70.094061 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -80.352794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.352794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.352794 (E_RNA) where: Base-Base interactions energy: -37.924 where: short stacking energy: -22.799 Base-Backbone interact. energy: -0.015 local terms energy: -42.413496 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -2.024 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -78.779856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.779856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.779856 (E_RNA) where: Base-Base interactions energy: -39.075 where: short stacking energy: -24.473 Base-Backbone interact. energy: 0.090 local terms energy: -39.794958 where: bonds (distance) C4'-P energy: -7.147 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -1.292 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: 156 Temperature: 1.250000 Total energy: -78.836810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.836810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.836810 (E_RNA) where: Base-Base interactions energy: -25.823 where: short stacking energy: -25.761 Base-Backbone interact. energy: 0.036 local terms energy: -53.049988 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -70.908805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.908805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.908805 (E_RNA) where: Base-Base interactions energy: -16.297 where: short stacking energy: -13.804 Base-Backbone interact. energy: -0.332 local terms energy: -54.280168 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: 2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -79.959300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.959300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.959300 (E_RNA) where: Base-Base interactions energy: -32.748 where: short stacking energy: -26.692 Base-Backbone interact. energy: -0.325 local terms energy: -46.886606 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -211.654312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.654312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.654312 (E_RNA) where: Base-Base interactions energy: -145.422 where: short stacking energy: -40.212 Base-Backbone interact. energy: -0.234 local terms energy: -65.998105 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -202.591037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.591037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.591037 (E_RNA) where: Base-Base interactions energy: -136.626 where: short stacking energy: -51.851 Base-Backbone interact. energy: 0.432 local terms energy: -66.397656 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -184.452328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.452328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.452328 (E_RNA) where: Base-Base interactions energy: -123.689 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.196 local terms energy: -60.567120 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -10.833 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -180.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.445945 (E_RNA) where: Base-Base interactions energy: -113.262 where: short stacking energy: -40.173 Base-Backbone interact. energy: 3.120 local terms energy: -70.304753 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -185.136364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.136364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.136364 (E_RNA) where: Base-Base interactions energy: -112.766 where: short stacking energy: -52.002 Base-Backbone interact. energy: -0.339 local terms energy: -72.030928 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -17.388 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -89.692850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.692850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.692850 (E_RNA) where: Base-Base interactions energy: -30.148 where: short stacking energy: -29.646 Base-Backbone interact. energy: -1.431 local terms energy: -58.113340 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -112.241102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.241102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.241102 (E_RNA) where: Base-Base interactions energy: -46.208 where: short stacking energy: -34.570 Base-Backbone interact. energy: -0.069 local terms energy: -65.963456 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -14.804 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: 157 Temperature: 1.250000 Total energy: -73.127128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.127128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.127128 (E_RNA) where: Base-Base interactions energy: -26.761 where: short stacking energy: -16.805 Base-Backbone interact. energy: -0.532 local terms energy: -45.833714 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -81.275904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.275904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.275904 (E_RNA) where: Base-Base interactions energy: -31.384 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.003 local terms energy: -49.888118 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -95.119429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.119429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.119429 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -13.104 Base-Backbone interact. energy: -0.132 local terms energy: -43.151042 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -216.765877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.765877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.765877 (E_RNA) where: Base-Base interactions energy: -141.739 where: short stacking energy: -61.376 Base-Backbone interact. energy: -1.633 local terms energy: -73.393881 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -14.081 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: 158 Temperature: 0.950000 Total energy: -219.443889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.443889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.443889 (E_RNA) where: Base-Base interactions energy: -149.636 where: short stacking energy: -51.084 Base-Backbone interact. energy: -0.359 local terms energy: -69.448822 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -12.713 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -197.677436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.677436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.677436 (E_RNA) where: Base-Base interactions energy: -127.323 where: short stacking energy: -51.737 Base-Backbone interact. energy: -1.958 local terms energy: -68.396317 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -177.585903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.585903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.585903 (E_RNA) where: Base-Base interactions energy: -108.820 where: short stacking energy: -49.665 Base-Backbone interact. energy: -0.313 local terms energy: -68.452580 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -174.420549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.420549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.420549 (E_RNA) where: Base-Base interactions energy: -116.378 where: short stacking energy: -52.660 Base-Backbone interact. energy: -0.045 local terms energy: -57.997773 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -87.633082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.633082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.633082 (E_RNA) where: Base-Base interactions energy: -33.749 where: short stacking energy: -19.109 Base-Backbone interact. energy: -0.155 local terms energy: -53.728803 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: 2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -103.226067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.226067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226067 (E_RNA) where: Base-Base interactions energy: -44.256 where: short stacking energy: -41.228 Base-Backbone interact. energy: -0.098 local terms energy: -58.872459 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -5.836 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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -82.902499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.902499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.902499 (E_RNA) where: Base-Base interactions energy: -33.407 where: short stacking energy: -27.906 Base-Backbone interact. energy: -0.313 local terms energy: -49.182381 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -119.511269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.511269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.511269 (E_RNA) where: Base-Base interactions energy: -64.180 where: short stacking energy: -35.529 Base-Backbone interact. energy: -0.104 local terms energy: -55.227223 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -4.725 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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -68.980827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.980827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.980827 (E_RNA) where: Base-Base interactions energy: -27.882 where: short stacking energy: -26.073 Base-Backbone interact. energy: 1.028 local terms energy: -42.126949 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -4.343 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -211.370804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.370804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.370804 (E_RNA) where: Base-Base interactions energy: -140.533 where: short stacking energy: -53.715 Base-Backbone interact. energy: -0.546 local terms energy: -70.292245 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -14.037 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -185.795880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.795880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.795880 (E_RNA) where: Base-Base interactions energy: -121.023 where: short stacking energy: -50.597 Base-Backbone interact. energy: 0.684 local terms energy: -65.456905 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -198.897524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.897524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.897524 (E_RNA) where: Base-Base interactions energy: -137.302 where: short stacking energy: -50.648 Base-Backbone interact. energy: -1.083 local terms energy: -60.513117 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -189.919454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.919454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.919454 (E_RNA) where: Base-Base interactions energy: -115.424 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.015 local terms energy: -74.480732 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -17.283 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -185.444643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.444643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.444643 (E_RNA) where: Base-Base interactions energy: -126.156 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.005 local terms energy: -59.283529 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -101.777145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.777145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.777145 (E_RNA) where: Base-Base interactions energy: -47.435 where: short stacking energy: -26.187 Base-Backbone interact. energy: 1.326 local terms energy: -55.668073 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -99.304460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.304460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.304460 (E_RNA) where: Base-Base interactions energy: -44.643 where: short stacking energy: -36.930 Base-Backbone interact. energy: -0.651 local terms energy: -54.010722 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -120.555358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.555358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.555358 (E_RNA) where: Base-Base interactions energy: -64.445 where: short stacking energy: -32.769 Base-Backbone interact. energy: -2.115 local terms energy: -53.995476 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -2.169 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: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -72.981234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.981234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.981234 (E_RNA) where: Base-Base interactions energy: -20.382 where: short stacking energy: -18.831 Base-Backbone interact. energy: 0.429 local terms energy: -53.028473 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -12.012 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -7.671 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -76.262751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.262751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.262751 (E_RNA) where: Base-Base interactions energy: -21.922 where: short stacking energy: -21.922 Base-Backbone interact. energy: -0.176 local terms energy: -54.164942 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -214.966310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.966310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.966310 (E_RNA) where: Base-Base interactions energy: -147.125 where: short stacking energy: -57.443 Base-Backbone interact. energy: -0.424 local terms energy: -67.416782 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -203.525657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.525657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.525657 (E_RNA) where: Base-Base interactions energy: -138.424 where: short stacking energy: -40.124 Base-Backbone interact. energy: -0.716 local terms energy: -64.385437 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -194.034337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.034337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.034337 (E_RNA) where: Base-Base interactions energy: -117.708 where: short stacking energy: -53.395 Base-Backbone interact. energy: -1.486 local terms energy: -74.841049 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -193.231380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.231380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.231380 (E_RNA) where: Base-Base interactions energy: -130.129 where: short stacking energy: -45.629 Base-Backbone interact. energy: 0.208 local terms energy: -63.310438 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -179.864390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.864390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.864390 (E_RNA) where: Base-Base interactions energy: -108.970 where: short stacking energy: -43.811 Base-Backbone interact. energy: -0.133 local terms energy: -70.761332 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -105.465693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.465693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.465693 (E_RNA) where: Base-Base interactions energy: -48.686 where: short stacking energy: -28.854 Base-Backbone interact. energy: -0.006 local terms energy: -56.773833 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -8.405 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: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -95.622128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.622128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.622128 (E_RNA) where: Base-Base interactions energy: -40.795 where: short stacking energy: -19.575 Base-Backbone interact. energy: 0.218 local terms energy: -55.044850 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -11.313 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -72.509074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.509074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.509074 (E_RNA) where: Base-Base interactions energy: -25.104 where: short stacking energy: -22.782 Base-Backbone interact. energy: -0.876 local terms energy: -46.529815 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -70.981059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.981059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.981059 (E_RNA) where: Base-Base interactions energy: -17.194 where: short stacking energy: -13.918 Base-Backbone interact. energy: -0.178 local terms energy: -53.609602 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -77.192707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.192707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.192707 (E_RNA) where: Base-Base interactions energy: -24.738 where: short stacking energy: -20.361 Base-Backbone interact. energy: -0.161 local terms energy: -52.293141 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -5.490 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: 161 Temperature: 0.900000 Total energy: -217.389350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.389350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.389350 (E_RNA) where: Base-Base interactions energy: -149.163 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.938 local terms energy: -67.288850 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -8.394 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -185.832078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.832078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.832078 (E_RNA) where: Base-Base interactions energy: -123.096 where: short stacking energy: -35.292 Base-Backbone interact. energy: -0.320 local terms energy: -62.415491 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -182.166783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.166783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.166783 (E_RNA) where: Base-Base interactions energy: -115.563 where: short stacking energy: -49.483 Base-Backbone interact. energy: -0.236 local terms energy: -66.368079 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -15.002 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -196.175562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.175562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.175562 (E_RNA) where: Base-Base interactions energy: -139.886 where: short stacking energy: -49.758 Base-Backbone interact. energy: -0.241 local terms energy: -56.047869 where: bonds (distance) C4'-P energy: -5.301 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -15.273 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -172.962011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.962011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.962011 (E_RNA) where: Base-Base interactions energy: -108.530 where: short stacking energy: -43.721 Base-Backbone interact. energy: -0.119 local terms energy: -64.312944 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -10.919 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: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -137.970682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.970682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.970682 (E_RNA) where: Base-Base interactions energy: -77.120 where: short stacking energy: -26.337 Base-Backbone interact. energy: -0.219 local terms energy: -60.632281 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -9.594 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -12.259 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -81.850498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.850498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.850498 (E_RNA) where: Base-Base interactions energy: -34.144 where: short stacking energy: -18.426 Base-Backbone interact. energy: -0.349 local terms energy: -47.357497 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -10.046 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -75.719992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.719992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.719992 (E_RNA) where: Base-Base interactions energy: -26.214 where: short stacking energy: -23.110 Base-Backbone interact. energy: -0.176 local terms energy: -49.329094 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -72.192235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.192235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.192235 (E_RNA) where: Base-Base interactions energy: -23.321 where: short stacking energy: -23.321 Base-Backbone interact. energy: -0.103 local terms energy: -48.768401 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -67.330928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.330928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.330928 (E_RNA) where: Base-Base interactions energy: -16.050 where: short stacking energy: -15.587 Base-Backbone interact. energy: -0.159 local terms energy: -51.121986 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -8.616 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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -197.592674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.592674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.592674 (E_RNA) where: Base-Base interactions energy: -134.151 where: short stacking energy: -49.421 Base-Backbone interact. energy: -1.598 local terms energy: -61.843545 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -211.987893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.987893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.987893 (E_RNA) where: Base-Base interactions energy: -149.168 where: short stacking energy: -60.627 Base-Backbone interact. energy: -0.692 local terms energy: -62.128151 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -10.102 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -13.683 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -199.002384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.002384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.002384 (E_RNA) where: Base-Base interactions energy: -135.232 where: short stacking energy: -49.682 Base-Backbone interact. energy: 0.971 local terms energy: -64.741677 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -190.968534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.968534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.968534 (E_RNA) where: Base-Base interactions energy: -123.784 where: short stacking energy: -47.843 Base-Backbone interact. energy: -0.242 local terms energy: -66.942091 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -176.728338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.728338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.728338 (E_RNA) where: Base-Base interactions energy: -116.520 where: short stacking energy: -53.269 Base-Backbone interact. energy: -0.027 local terms energy: -60.181355 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -86.479090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.479090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.479090 (E_RNA) where: Base-Base interactions energy: -34.675 where: short stacking energy: -22.357 Base-Backbone interact. energy: 0.055 local terms energy: -51.859155 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -9.236 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -95.508966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.508966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.508966 (E_RNA) where: Base-Base interactions energy: -42.508 where: short stacking energy: -19.760 Base-Backbone interact. energy: -0.275 local terms energy: -52.726210 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -8.617 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: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -86.654046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.654046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.654046 (E_RNA) where: Base-Base interactions energy: -36.524 where: short stacking energy: -28.845 Base-Backbone interact. energy: -0.381 local terms energy: -49.748721 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -8.298 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -73.212783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.212783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.212783 (E_RNA) where: Base-Base interactions energy: -27.141 where: short stacking energy: -24.366 Base-Backbone interact. energy: -0.079 local terms energy: -45.992698 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -6.850 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: 162 Temperature: 1.350000 Total energy: -79.460917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.460917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.460917 (E_RNA) where: Base-Base interactions energy: -25.554 where: short stacking energy: -18.245 Base-Backbone interact. energy: -0.098 local terms energy: -53.809046 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -10.359 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: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -201.071610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.071610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.071610 (E_RNA) where: Base-Base interactions energy: -130.773 where: short stacking energy: -51.070 Base-Backbone interact. energy: -0.295 local terms energy: -70.003519 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -11.342 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: 163 Temperature: 0.950000 Total energy: -192.359652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.359652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.359652 (E_RNA) where: Base-Base interactions energy: -140.184 where: short stacking energy: -38.625 Base-Backbone interact. energy: -1.907 local terms energy: -50.268520 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -204.928642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.928642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.928642 (E_RNA) where: Base-Base interactions energy: -132.691 where: short stacking energy: -53.024 Base-Backbone interact. energy: 0.647 local terms energy: -72.885345 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -199.089860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.089860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.089860 (E_RNA) where: Base-Base interactions energy: -127.750 where: short stacking energy: -61.416 Base-Backbone interact. energy: -0.075 local terms energy: -71.265140 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -163.708758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.708758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.708758 (E_RNA) where: Base-Base interactions energy: -94.782 where: short stacking energy: -48.513 Base-Backbone interact. energy: -0.043 local terms energy: -68.884109 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -89.629641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.629641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.629641 (E_RNA) where: Base-Base interactions energy: -31.159 where: short stacking energy: -31.159 Base-Backbone interact. energy: -0.101 local terms energy: -58.368871 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -102.315420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.315420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.315420 (E_RNA) where: Base-Base interactions energy: -51.823 where: short stacking energy: -30.416 Base-Backbone interact. energy: 0.753 local terms energy: -51.245077 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -91.832579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.832579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.832579 (E_RNA) where: Base-Base interactions energy: -39.115 where: short stacking energy: -20.122 Base-Backbone interact. energy: -0.106 local terms energy: -52.611451 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -10.130 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -83.889618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.889618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.889618 (E_RNA) where: Base-Base interactions energy: -30.851 where: short stacking energy: -20.273 Base-Backbone interact. energy: -0.563 local terms energy: -52.475248 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -2.454 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: 163 Temperature: 1.350000 Total energy: -73.205528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.205528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.205528 (E_RNA) where: Base-Base interactions energy: -31.759 where: short stacking energy: -12.979 Base-Backbone interact. energy: -0.314 local terms energy: -41.132074 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: 6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -216.360940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.360940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.360940 (E_RNA) where: Base-Base interactions energy: -138.452 where: short stacking energy: -62.736 Base-Backbone interact. energy: -0.569 local terms energy: -77.340107 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -203.393293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.393293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.393293 (E_RNA) where: Base-Base interactions energy: -142.114 where: short stacking energy: -42.228 Base-Backbone interact. energy: -0.658 local terms energy: -60.620938 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -182.053121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.053121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.053121 (E_RNA) where: Base-Base interactions energy: -113.808 where: short stacking energy: -50.133 Base-Backbone interact. energy: -0.491 local terms energy: -67.754362 where: bonds (distance) C4'-P energy: -9.334 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -13.097 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: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -191.948185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.948185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.948185 (E_RNA) where: Base-Base interactions energy: -130.735 where: short stacking energy: -47.843 Base-Backbone interact. energy: -0.939 local terms energy: -60.274414 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -177.517177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.517177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.517177 (E_RNA) where: Base-Base interactions energy: -109.068 where: short stacking energy: -52.208 Base-Backbone interact. energy: -0.072 local terms energy: -68.377913 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -98.830271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.830271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.830271 (E_RNA) where: Base-Base interactions energy: -48.541 where: short stacking energy: -31.497 Base-Backbone interact. energy: -0.249 local terms energy: -50.040028 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -8.147 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: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -96.962009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.962009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.962009 (E_RNA) where: Base-Base interactions energy: -46.505 where: short stacking energy: -29.256 Base-Backbone interact. energy: -0.159 local terms energy: -50.297970 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -10.481 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -82.003252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.003252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.003252 (E_RNA) where: Base-Base interactions energy: -33.142 where: short stacking energy: -22.305 Base-Backbone interact. energy: 0.116 local terms energy: -48.977769 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -70.894414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.894414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.894414 (E_RNA) where: Base-Base interactions energy: -23.718 where: short stacking energy: -17.733 Base-Backbone interact. energy: -0.285 local terms energy: -46.891283 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: 2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -70.648870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.648870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.648870 (E_RNA) where: Base-Base interactions energy: -19.820 where: short stacking energy: -13.404 Base-Backbone interact. energy: -1.202 local terms energy: -49.627083 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: 0.590 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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -218.282458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.282458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.282458 (E_RNA) where: Base-Base interactions energy: -141.868 where: short stacking energy: -65.095 Base-Backbone interact. energy: -0.513 local terms energy: -75.901374 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -18.920 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -205.223162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.223162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.223162 (E_RNA) where: Base-Base interactions energy: -131.384 where: short stacking energy: -57.793 Base-Backbone interact. energy: -0.197 local terms energy: -73.642528 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -17.359 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: 165 Temperature: 1.000000 Total energy: -210.549916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.549916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.549916 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -52.040 Base-Backbone interact. energy: 1.573 local terms energy: -60.569935 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -188.733979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.733979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.733979 (E_RNA) where: Base-Base interactions energy: -124.392 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.006 local terms energy: -64.336363 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -185.484661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.484661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.484661 (E_RNA) where: Base-Base interactions energy: -125.061 where: short stacking energy: -44.778 Base-Backbone interact. energy: -1.137 local terms energy: -59.286949 where: bonds (distance) C4'-P energy: -6.498 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -104.096600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.096600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096600 (E_RNA) where: Base-Base interactions energy: -46.289 where: short stacking energy: -24.037 Base-Backbone interact. energy: 0.084 local terms energy: -57.892113 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -95.270965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.270965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.270965 (E_RNA) where: Base-Base interactions energy: -33.492 where: short stacking energy: -29.834 Base-Backbone interact. energy: -0.088 local terms energy: -61.691292 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -86.940194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.940194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.940194 (E_RNA) where: Base-Base interactions energy: -45.195 where: short stacking energy: -14.673 Base-Backbone interact. energy: -0.649 local terms energy: -41.096532 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: 5.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -77.683990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.683990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.683990 (E_RNA) where: Base-Base interactions energy: -35.866 where: short stacking energy: -31.165 Base-Backbone interact. energy: -0.132 local terms energy: -41.685445 where: bonds (distance) C4'-P energy: -4.523 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -3.370 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -72.982680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.982680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.982680 (E_RNA) where: Base-Base interactions energy: -19.293 where: short stacking energy: -19.293 Base-Backbone interact. energy: -0.245 local terms energy: -53.444803 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -4.060 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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -218.916535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.916535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.916535 (E_RNA) where: Base-Base interactions energy: -145.376 where: short stacking energy: -64.424 Base-Backbone interact. energy: -0.076 local terms energy: -73.463853 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -194.637370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.637370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.637370 (E_RNA) where: Base-Base interactions energy: -125.620 where: short stacking energy: -52.804 Base-Backbone interact. energy: -0.204 local terms energy: -68.813505 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -15.384 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: 166 Temperature: 1.000000 Total energy: -177.851085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.851085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.851085 (E_RNA) where: Base-Base interactions energy: -114.845 where: short stacking energy: -61.455 Base-Backbone interact. energy: -0.398 local terms energy: -62.608297 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -2.286 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -200.007910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.007910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.007910 (E_RNA) where: Base-Base interactions energy: -133.791 where: short stacking energy: -48.969 Base-Backbone interact. energy: 1.492 local terms energy: -67.709104 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -11.380 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: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -186.745881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.745881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.745881 (E_RNA) where: Base-Base interactions energy: -129.019 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.541 local terms energy: -57.185452 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -12.545 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -120.600816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.600816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.600816 (E_RNA) where: Base-Base interactions energy: -68.415 where: short stacking energy: -41.749 Base-Backbone interact. energy: -0.179 local terms energy: -52.006595 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -6.182 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -90.738260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.738260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.738260 (E_RNA) where: Base-Base interactions energy: -41.962 where: short stacking energy: -32.387 Base-Backbone interact. energy: -0.234 local terms energy: -48.542237 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -9.552 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -4.718 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: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -88.450511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.450511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.450511 (E_RNA) where: Base-Base interactions energy: -28.751 where: short stacking energy: -28.751 Base-Backbone interact. energy: -0.002 local terms energy: -59.697599 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -8.096 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -72.543427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.543427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.543427 (E_RNA) where: Base-Base interactions energy: -24.689 where: short stacking energy: -24.689 Base-Backbone interact. energy: -0.013 local terms energy: -47.841859 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -5.800 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: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -77.095973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.095973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.095973 (E_RNA) where: Base-Base interactions energy: -26.722 where: short stacking energy: -23.717 Base-Backbone interact. energy: -0.053 local terms energy: -50.320657 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -6.292 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: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -209.861734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.861734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.861734 (E_RNA) where: Base-Base interactions energy: -135.613 where: short stacking energy: -60.314 Base-Backbone interact. energy: -0.711 local terms energy: -73.538472 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -205.556407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.556407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.556407 (E_RNA) where: Base-Base interactions energy: -135.399 where: short stacking energy: -58.959 Base-Backbone interact. energy: -0.164 local terms energy: -69.993783 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -183.072211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.072211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.072211 (E_RNA) where: Base-Base interactions energy: -121.795 where: short stacking energy: -48.326 Base-Backbone interact. energy: -0.148 local terms energy: -61.129015 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -198.187300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.187300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.187300 (E_RNA) where: Base-Base interactions energy: -124.667 where: short stacking energy: -51.082 Base-Backbone interact. energy: -1.172 local terms energy: -72.348385 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -12.804 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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -183.575510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.575510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.575510 (E_RNA) where: Base-Base interactions energy: -122.068 where: short stacking energy: -43.920 Base-Backbone interact. energy: -0.143 local terms energy: -61.364277 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -126.824091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.824091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.824091 (E_RNA) where: Base-Base interactions energy: -64.760 where: short stacking energy: -24.570 Base-Backbone interact. energy: -0.136 local terms energy: -61.927763 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -87.413403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.413403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.413403 (E_RNA) where: Base-Base interactions energy: -35.564 where: short stacking energy: -19.520 Base-Backbone interact. energy: -0.151 local terms energy: -51.698458 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -9.646 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: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -73.652504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.652504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.652504 (E_RNA) where: Base-Base interactions energy: -24.472 where: short stacking energy: -21.585 Base-Backbone interact. energy: -0.132 local terms energy: -49.048543 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -0.783 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: 167 Temperature: 1.300000 Total energy: -68.025935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.025935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.025935 (E_RNA) where: Base-Base interactions energy: -26.929 where: short stacking energy: -26.929 Base-Backbone interact. energy: -0.232 local terms energy: -40.865154 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -5.890 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -71.732375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.732375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.732375 (E_RNA) where: Base-Base interactions energy: -24.167 where: short stacking energy: -13.660 Base-Backbone interact. energy: -0.531 local terms energy: -47.034621 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -217.014864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.014864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.014864 (E_RNA) where: Base-Base interactions energy: -144.812 where: short stacking energy: -61.858 Base-Backbone interact. energy: -0.565 local terms energy: -71.637301 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -15.457 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -208.652453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.652453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.652453 (E_RNA) where: Base-Base interactions energy: -136.851 where: short stacking energy: -57.969 Base-Backbone interact. energy: -0.455 local terms energy: -71.346836 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -198.321769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.321769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.321769 (E_RNA) where: Base-Base interactions energy: -140.555 where: short stacking energy: -52.520 Base-Backbone interact. energy: -0.715 local terms energy: -57.051001 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -12.794 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -171.068175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.068175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.068175 (E_RNA) where: Base-Base interactions energy: -102.674 where: short stacking energy: -43.729 Base-Backbone interact. energy: -0.162 local terms energy: -68.231722 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -185.753712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.753712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.753712 (E_RNA) where: Base-Base interactions energy: -128.501 where: short stacking energy: -50.176 Base-Backbone interact. energy: -0.089 local terms energy: -57.163328 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -121.327334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.327334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.327334 (E_RNA) where: Base-Base interactions energy: -72.242 where: short stacking energy: -15.016 Base-Backbone interact. energy: -0.614 local terms energy: -48.471220 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -11.185 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -95.364558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.364558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.364558 (E_RNA) where: Base-Base interactions energy: -35.781 where: short stacking energy: -24.208 Base-Backbone interact. energy: -0.261 local terms energy: -59.322344 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -81.436457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.436457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.436457 (E_RNA) where: Base-Base interactions energy: -34.152 where: short stacking energy: -6.587 Base-Backbone interact. energy: -0.539 local terms energy: -46.745685 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: 7.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -82.659773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.659773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.659773 (E_RNA) where: Base-Base interactions energy: -23.178 where: short stacking energy: -23.178 Base-Backbone interact. energy: -0.091 local terms energy: -59.390950 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -69.159613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.159613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.159613 (E_RNA) where: Base-Base interactions energy: -25.136 where: short stacking energy: -5.975 Base-Backbone interact. energy: 0.859 local terms energy: -44.882413 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: 1.323 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: 169 Temperature: 0.900000 Total energy: -212.938790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.938790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.938790 (E_RNA) where: Base-Base interactions energy: -142.392 where: short stacking energy: -57.552 Base-Backbone interact. energy: -0.296 local terms energy: -70.250794 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -206.613699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.613699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.613699 (E_RNA) where: Base-Base interactions energy: -128.571 where: short stacking energy: -62.137 Base-Backbone interact. energy: -0.042 local terms energy: -78.000936 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -199.116127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.116127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.116127 (E_RNA) where: Base-Base interactions energy: -130.752 where: short stacking energy: -54.573 Base-Backbone interact. energy: -1.464 local terms energy: -66.899806 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -196.725434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.725434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.725434 (E_RNA) where: Base-Base interactions energy: -130.009 where: short stacking energy: -53.409 Base-Backbone interact. energy: -0.004 local terms energy: -66.712955 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -178.550599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.550599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.550599 (E_RNA) where: Base-Base interactions energy: -115.092 where: short stacking energy: -47.846 Base-Backbone interact. energy: -0.340 local terms energy: -63.117788 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -102.473406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.473406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.473406 (E_RNA) where: Base-Base interactions energy: -49.449 where: short stacking energy: -18.209 Base-Backbone interact. energy: -0.282 local terms energy: -52.742168 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -98.568784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.568784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.568784 (E_RNA) where: Base-Base interactions energy: -47.636 where: short stacking energy: -28.244 Base-Backbone interact. energy: -1.280 local terms energy: -49.653579 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -4.127 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: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -82.490107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.490107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.490107 (E_RNA) where: Base-Base interactions energy: -35.234 where: short stacking energy: -35.234 Base-Backbone interact. energy: -0.026 local terms energy: -47.230054 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -74.868027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.868027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.868027 (E_RNA) where: Base-Base interactions energy: -25.058 where: short stacking energy: -23.140 Base-Backbone interact. energy: -0.435 local terms energy: -49.375281 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -68.986202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.986202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.986202 (E_RNA) where: Base-Base interactions energy: -22.707 where: short stacking energy: -10.875 Base-Backbone interact. energy: -0.388 local terms energy: -45.890755 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: 2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -211.459608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.459608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.459608 (E_RNA) where: Base-Base interactions energy: -130.248 where: short stacking energy: -63.288 Base-Backbone interact. energy: 0.040 local terms energy: -81.251010 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -18.665 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -206.684977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.684977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.684977 (E_RNA) where: Base-Base interactions energy: -140.392 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.639 local terms energy: -65.654012 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -10.966 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -195.423891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.423891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.423891 (E_RNA) where: Base-Base interactions energy: -125.862 where: short stacking energy: -47.319 Base-Backbone interact. energy: -0.697 local terms energy: -68.864427 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -184.772929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.772929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.772929 (E_RNA) where: Base-Base interactions energy: -131.297 where: short stacking energy: -52.633 Base-Backbone interact. energy: -0.095 local terms energy: -53.380190 where: bonds (distance) C4'-P energy: -3.692 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -186.431995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.431995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.431995 (E_RNA) where: Base-Base interactions energy: -113.573 where: short stacking energy: -49.779 Base-Backbone interact. energy: -0.049 local terms energy: -72.810522 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -16.116 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: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -96.295838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.295838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.295838 (E_RNA) where: Base-Base interactions energy: -45.799 where: short stacking energy: -28.554 Base-Backbone interact. energy: 0.183 local terms energy: -50.679786 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -82.827450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.827450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.827450 (E_RNA) where: Base-Base interactions energy: -24.906 where: short stacking energy: -21.757 Base-Backbone interact. energy: -0.468 local terms energy: -57.453677 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -10.019 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -82.961417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.961417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.961417 (E_RNA) where: Base-Base interactions energy: -38.193 where: short stacking energy: -22.544 Base-Backbone interact. energy: 0.105 local terms energy: -44.873312 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -83.017877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.017877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.017877 (E_RNA) where: Base-Base interactions energy: -32.457 where: short stacking energy: -27.821 Base-Backbone interact. energy: -0.002 local terms energy: -50.559422 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -73.926586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.926586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.926586 (E_RNA) where: Base-Base interactions energy: -33.580 where: short stacking energy: -11.292 Base-Backbone interact. energy: -0.317 local terms energy: -40.030156 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: 7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -207.333112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.333112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.333112 (E_RNA) where: Base-Base interactions energy: -134.613 where: short stacking energy: -63.641 Base-Backbone interact. energy: 0.500 local terms energy: -73.220050 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -208.962435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.962435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.962435 (E_RNA) where: Base-Base interactions energy: -142.467 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.275 local terms energy: -66.220581 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -15.342 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: 171 Temperature: 1.000000 Total energy: -188.368449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.368449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.368449 (E_RNA) where: Base-Base interactions energy: -121.046 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.598 local terms energy: -66.724889 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -171.861487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.861487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.861487 (E_RNA) where: Base-Base interactions energy: -102.016 where: short stacking energy: -43.438 Base-Backbone interact. energy: -1.309 local terms energy: -68.536493 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -196.155468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.155468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.155468 (E_RNA) where: Base-Base interactions energy: -125.035 where: short stacking energy: -58.923 Base-Backbone interact. energy: -0.149 local terms energy: -70.971645 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -11.581 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: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -96.877646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.877646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.877646 (E_RNA) where: Base-Base interactions energy: -41.003 where: short stacking energy: -39.813 Base-Backbone interact. energy: -0.111 local terms energy: -55.764517 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -9.660 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -84.214159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.214159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.214159 (E_RNA) where: Base-Base interactions energy: -43.481 where: short stacking energy: -27.034 Base-Backbone interact. energy: -0.125 local terms energy: -40.607969 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -2.231 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -74.761863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.761863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.761863 (E_RNA) where: Base-Base interactions energy: -21.392 where: short stacking energy: -21.392 Base-Backbone interact. energy: -0.217 local terms energy: -53.153386 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -1.346 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: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -77.835460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.835460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.835460 (E_RNA) where: Base-Base interactions energy: -28.556 where: short stacking energy: -28.230 Base-Backbone interact. energy: -0.037 local terms energy: -49.242346 where: bonds (distance) C4'-P energy: -7.052 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -6.422 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -8.865 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: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -68.311738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.311738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.311738 (E_RNA) where: Base-Base interactions energy: -22.198 where: short stacking energy: -13.951 Base-Backbone interact. energy: -0.036 local terms energy: -46.078155 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -210.262169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.262169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.262169 (E_RNA) where: Base-Base interactions energy: -138.136 where: short stacking energy: -61.818 Base-Backbone interact. energy: -0.013 local terms energy: -72.113576 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -201.664240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.664240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.664240 (E_RNA) where: Base-Base interactions energy: -125.679 where: short stacking energy: -61.670 Base-Backbone interact. energy: -0.002 local terms energy: -75.982781 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -194.895392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.895392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.895392 (E_RNA) where: Base-Base interactions energy: -118.085 where: short stacking energy: -60.833 Base-Backbone interact. energy: -0.183 local terms energy: -76.626837 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -21.447 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: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -192.739150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.739150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.739150 (E_RNA) where: Base-Base interactions energy: -130.857 where: short stacking energy: -56.703 Base-Backbone interact. energy: -0.878 local terms energy: -61.004039 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -17.514 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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -174.827243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.827243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.827243 (E_RNA) where: Base-Base interactions energy: -112.076 where: short stacking energy: -57.070 Base-Backbone interact. energy: -0.197 local terms energy: -62.554819 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -8.424 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -89.466869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.466869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.466869 (E_RNA) where: Base-Base interactions energy: -37.412 where: short stacking energy: -26.667 Base-Backbone interact. energy: 1.042 local terms energy: -53.096995 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -88.091607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.091607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.091607 (E_RNA) where: Base-Base interactions energy: -31.370 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.100 local terms energy: -56.621693 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -79.796885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.796885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.796885 (E_RNA) where: Base-Base interactions energy: -27.669 where: short stacking energy: -22.264 Base-Backbone interact. energy: -1.646 local terms energy: -50.481609 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -0.930 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: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -66.669287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.669287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.669287 (E_RNA) where: Base-Base interactions energy: -18.515 where: short stacking energy: -18.515 Base-Backbone interact. energy: -0.141 local terms energy: -48.013189 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: 3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -70.069082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.069082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.069082 (E_RNA) where: Base-Base interactions energy: -35.153 where: short stacking energy: -24.305 Base-Backbone interact. energy: -0.219 local terms energy: -34.696869 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -0.201 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -208.768078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.768078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.768078 (E_RNA) where: Base-Base interactions energy: -140.935 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.164 local terms energy: -67.669276 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -196.432867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.432867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.432867 (E_RNA) where: Base-Base interactions energy: -129.800 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.095 local terms energy: -66.537636 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -20.575 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -190.811461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.811461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.811461 (E_RNA) where: Base-Base interactions energy: -122.566 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.385 local terms energy: -67.860665 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -192.448178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.448178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.448178 (E_RNA) where: Base-Base interactions energy: -125.325 where: short stacking energy: -49.954 Base-Backbone interact. energy: -0.553 local terms energy: -66.570434 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -13.804 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -166.897849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.897849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.897849 (E_RNA) where: Base-Base interactions energy: -101.476 where: short stacking energy: -44.242 Base-Backbone interact. energy: -0.127 local terms energy: -65.294409 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -99.925555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.925555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.925555 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -33.769 Base-Backbone interact. energy: -0.642 local terms energy: -53.061702 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -7.374 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: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -83.097300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.097300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.097300 (E_RNA) where: Base-Base interactions energy: -38.174 where: short stacking energy: -26.834 Base-Backbone interact. energy: -0.128 local terms energy: -44.795356 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -6.169 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.785 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -75.822928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.822928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.822928 (E_RNA) where: Base-Base interactions energy: -24.866 where: short stacking energy: -24.866 Base-Backbone interact. energy: -0.125 local terms energy: -50.831622 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -84.748832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.748832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.748832 (E_RNA) where: Base-Base interactions energy: -30.880 where: short stacking energy: -23.847 Base-Backbone interact. energy: -0.072 local terms energy: -53.796113 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -70.575140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.575140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.575140 (E_RNA) where: Base-Base interactions energy: -34.270 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.079 local terms energy: -36.226173 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.576 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: 0.444 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -209.188821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.188821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.188821 (E_RNA) where: Base-Base interactions energy: -133.035 where: short stacking energy: -54.435 Base-Backbone interact. energy: 0.429 local terms energy: -76.582263 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -204.637744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.637744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.637744 (E_RNA) where: Base-Base interactions energy: -133.190 where: short stacking energy: -52.953 Base-Backbone interact. energy: -0.180 local terms energy: -71.267953 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -6.076 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -209.800884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.800884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.800884 (E_RNA) where: Base-Base interactions energy: -138.609 where: short stacking energy: -57.181 Base-Backbone interact. energy: 0.097 local terms energy: -71.288100 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -14.868 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -185.818541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.818541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.818541 (E_RNA) where: Base-Base interactions energy: -121.945 where: short stacking energy: -54.904 Base-Backbone interact. energy: -0.027 local terms energy: -63.845736 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -175.583809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.583809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.583809 (E_RNA) where: Base-Base interactions energy: -114.820 where: short stacking energy: -50.550 Base-Backbone interact. energy: -0.376 local terms energy: -60.387812 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -98.278059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.278059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.278059 (E_RNA) where: Base-Base interactions energy: -40.485 where: short stacking energy: -35.333 Base-Backbone interact. energy: -0.649 local terms energy: -57.144433 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -75.374842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.374842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.374842 (E_RNA) where: Base-Base interactions energy: -30.212 where: short stacking energy: -30.212 Base-Backbone interact. energy: -0.038 local terms energy: -45.124611 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -4.181 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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -79.959142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.959142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.959142 (E_RNA) where: Base-Base interactions energy: -33.033 where: short stacking energy: -24.744 Base-Backbone interact. energy: -0.588 local terms energy: -46.337606 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -84.941897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.941897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.941897 (E_RNA) where: Base-Base interactions energy: -45.737 where: short stacking energy: -18.633 Base-Backbone interact. energy: -0.382 local terms energy: -38.823016 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -0.243 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: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -72.427023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.427023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.427023 (E_RNA) where: Base-Base interactions energy: -25.029 where: short stacking energy: -10.578 Base-Backbone interact. energy: -0.740 local terms energy: -46.657156 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -12.219 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: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -211.205864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.205864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.205864 (E_RNA) where: Base-Base interactions energy: -136.758 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.644 local terms energy: -73.803218 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -207.138047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.138047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.138047 (E_RNA) where: Base-Base interactions energy: -134.685 where: short stacking energy: -48.590 Base-Backbone interact. energy: -0.975 local terms energy: -71.477459 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -197.830347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.830347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.830347 (E_RNA) where: Base-Base interactions energy: -134.095 where: short stacking energy: -54.314 Base-Backbone interact. energy: -0.117 local terms energy: -63.618274 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -180.994945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.994945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.994945 (E_RNA) where: Base-Base interactions energy: -118.233 where: short stacking energy: -45.555 Base-Backbone interact. energy: -0.146 local terms energy: -62.616388 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -155.422800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.422800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.422800 (E_RNA) where: Base-Base interactions energy: -97.347 where: short stacking energy: -31.325 Base-Backbone interact. energy: -0.563 local terms energy: -57.512234 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -94.640165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.640165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.640165 (E_RNA) where: Base-Base interactions energy: -47.457 where: short stacking energy: -30.123 Base-Backbone interact. energy: 0.386 local terms energy: -47.569139 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -2.699 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: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -75.479235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.479235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.479235 (E_RNA) where: Base-Base interactions energy: -39.019 where: short stacking energy: -23.785 Base-Backbone interact. energy: -0.218 local terms energy: -36.241557 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -90.005899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.005899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.005899 (E_RNA) where: Base-Base interactions energy: -50.345 where: short stacking energy: -36.484 Base-Backbone interact. energy: -0.274 local terms energy: -39.387050 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -3.124 flat angles P-C4'-P energy: -5.859 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -85.512499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.512499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.512499 (E_RNA) where: Base-Base interactions energy: -28.776 where: short stacking energy: -25.581 Base-Backbone interact. energy: -0.059 local terms energy: -56.677930 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -72.332450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.332450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.332450 (E_RNA) where: Base-Base interactions energy: -35.435 where: short stacking energy: -19.089 Base-Backbone interact. energy: -0.023 local terms energy: -36.874464 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -2.853 tors. eta vs tors. theta energy: 3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -213.836427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.836427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.836427 (E_RNA) where: Base-Base interactions energy: -142.206 where: short stacking energy: -59.932 Base-Backbone interact. energy: -0.377 local terms energy: -71.252688 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -17.315 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: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -209.199072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.199072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.199072 (E_RNA) where: Base-Base interactions energy: -140.723 where: short stacking energy: -61.459 Base-Backbone interact. energy: -0.256 local terms energy: -68.220603 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -198.445904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.445904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.445904 (E_RNA) where: Base-Base interactions energy: -126.349 where: short stacking energy: -60.368 Base-Backbone interact. energy: -0.024 local terms energy: -72.072081 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -191.802571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.802571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.802571 (E_RNA) where: Base-Base interactions energy: -122.510 where: short stacking energy: -54.564 Base-Backbone interact. energy: -0.419 local terms energy: -68.874102 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -18.996 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -102.445924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.445924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.445924 (E_RNA) where: Base-Base interactions energy: -39.630 where: short stacking energy: -39.630 Base-Backbone interact. energy: -0.093 local terms energy: -62.722678 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -0.464 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -144.907187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.907187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.907187 (E_RNA) where: Base-Base interactions energy: -80.106 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.192 local terms energy: -64.610068 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -9.294 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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -104.164689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.164689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.164689 (E_RNA) where: Base-Base interactions energy: -44.809 where: short stacking energy: -22.859 Base-Backbone interact. energy: 0.046 local terms energy: -59.402275 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -4.218 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: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -77.603785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.603785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.603785 (E_RNA) where: Base-Base interactions energy: -27.737 where: short stacking energy: -16.914 Base-Backbone interact. energy: -0.218 local terms energy: -49.648780 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -8.270 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -78.057414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.057414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.057414 (E_RNA) where: Base-Base interactions energy: -29.296 where: short stacking energy: -26.788 Base-Backbone interact. energy: -0.041 local terms energy: -48.721060 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -76.267020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.267020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.267020 (E_RNA) where: Base-Base interactions energy: -27.992 where: short stacking energy: -27.977 Base-Backbone interact. energy: -0.505 local terms energy: -47.769742 where: bonds (distance) C4'-P energy: -5.689 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -222.994694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.994694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.994694 (E_RNA) where: Base-Base interactions energy: -146.196 where: short stacking energy: -57.281 Base-Backbone interact. energy: -0.200 local terms energy: -76.598791 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -205.385389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.385389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.385389 (E_RNA) where: Base-Base interactions energy: -142.013 where: short stacking energy: -57.672 Base-Backbone interact. energy: 0.235 local terms energy: -63.606439 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -10.263 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -184.610432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.610432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.610432 (E_RNA) where: Base-Base interactions energy: -118.574 where: short stacking energy: -50.326 Base-Backbone interact. energy: -0.053 local terms energy: -65.983883 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -185.116408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.116408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.116408 (E_RNA) where: Base-Base interactions energy: -124.497 where: short stacking energy: -59.409 Base-Backbone interact. energy: -0.051 local terms energy: -60.569308 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -9.589 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -106.017919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.017919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.017919 (E_RNA) where: Base-Base interactions energy: -49.536 where: short stacking energy: -29.850 Base-Backbone interact. energy: -0.608 local terms energy: -55.873430 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -7.898 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -142.392860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.392860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.392860 (E_RNA) where: Base-Base interactions energy: -86.379 where: short stacking energy: -36.044 Base-Backbone interact. energy: -0.165 local terms energy: -55.848783 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -9.532 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -86.044279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.044279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.044279 (E_RNA) where: Base-Base interactions energy: -30.641 where: short stacking energy: -27.779 Base-Backbone interact. energy: -0.511 local terms energy: -54.891611 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -87.395389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.395389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.395389 (E_RNA) where: Base-Base interactions energy: -37.634 where: short stacking energy: -37.634 Base-Backbone interact. energy: -0.012 local terms energy: -49.749497 where: bonds (distance) C4'-P energy: -7.872 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -71.661494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.661494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.661494 (E_RNA) where: Base-Base interactions energy: -25.812 where: short stacking energy: -24.572 Base-Backbone interact. energy: -1.479 local terms energy: -44.371094 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -1.670 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: 177 Temperature: 1.350000 Total energy: -69.410564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.410564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.410564 (E_RNA) where: Base-Base interactions energy: -23.598 where: short stacking energy: -22.849 Base-Backbone interact. energy: -0.601 local terms energy: -45.210964 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -0.654 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: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -213.585904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.585904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.585904 (E_RNA) where: Base-Base interactions energy: -137.240 where: short stacking energy: -68.613 Base-Backbone interact. energy: -0.614 local terms energy: -75.731417 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -204.855860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.855860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.855860 (E_RNA) where: Base-Base interactions energy: -134.415 where: short stacking energy: -51.891 Base-Backbone interact. energy: 0.046 local terms energy: -70.486713 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -195.768466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.768466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.768466 (E_RNA) where: Base-Base interactions energy: -126.347 where: short stacking energy: -51.425 Base-Backbone interact. energy: -1.234 local terms energy: -68.187787 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -189.497158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.497158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.497158 (E_RNA) where: Base-Base interactions energy: -119.290 where: short stacking energy: -63.067 Base-Backbone interact. energy: -0.124 local terms energy: -70.082729 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -157.863298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.863298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.863298 (E_RNA) where: Base-Base interactions energy: -106.253 where: short stacking energy: -36.979 Base-Backbone interact. energy: -0.108 local terms energy: -51.501511 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -6.937 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -103.291605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.291605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.291605 (E_RNA) where: Base-Base interactions energy: -56.631 where: short stacking energy: -24.228 Base-Backbone interact. energy: -0.109 local terms energy: -46.551485 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -7.880 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: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -87.550457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.550457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.550457 (E_RNA) where: Base-Base interactions energy: -28.291 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.054 local terms energy: -59.205704 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -72.374105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.374105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.374105 (E_RNA) where: Base-Base interactions energy: -26.684 where: short stacking energy: -19.879 Base-Backbone interact. energy: -0.676 local terms energy: -45.013675 where: bonds (distance) C4'-P energy: -7.335 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -5.308 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -74.829557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.829557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.829557 (E_RNA) where: Base-Base interactions energy: -24.099 where: short stacking energy: -19.204 Base-Backbone interact. energy: -0.896 local terms energy: -49.835098 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -4.741 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: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -73.796722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.796722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.796722 (E_RNA) where: Base-Base interactions energy: -27.576 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.268 local terms energy: -45.952983 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: 6.508 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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -202.201469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.201469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.201469 (E_RNA) where: Base-Base interactions energy: -129.027 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.005 local terms energy: -73.169356 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -8.600 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: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -194.616519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.616519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.616519 (E_RNA) where: Base-Base interactions energy: -124.007 where: short stacking energy: -52.458 Base-Backbone interact. energy: -0.103 local terms energy: -70.506222 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -8.498 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -195.748363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.748363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.748363 (E_RNA) where: Base-Base interactions energy: -123.019 where: short stacking energy: -53.939 Base-Backbone interact. energy: -0.580 local terms energy: -72.148443 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -189.278430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.278430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.278430 (E_RNA) where: Base-Base interactions energy: -122.069 where: short stacking energy: -52.147 Base-Backbone interact. energy: -0.621 local terms energy: -66.588095 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -16.425 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -146.689057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.689057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.689057 (E_RNA) where: Base-Base interactions energy: -88.038 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.219 local terms energy: -58.432683 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -87.071237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.071237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.071237 (E_RNA) where: Base-Base interactions energy: -36.199 where: short stacking energy: -15.977 Base-Backbone interact. energy: -0.090 local terms energy: -50.782223 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: 0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -78.657072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.657072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.657072 (E_RNA) where: Base-Base interactions energy: -23.535 where: short stacking energy: -19.591 Base-Backbone interact. energy: -0.240 local terms energy: -54.882309 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -6.349 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: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -76.325631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.325631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.325631 (E_RNA) where: Base-Base interactions energy: -20.679 where: short stacking energy: -17.741 Base-Backbone interact. energy: -0.119 local terms energy: -55.527642 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -77.378656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.378656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.378656 (E_RNA) where: Base-Base interactions energy: -27.168 where: short stacking energy: -23.148 Base-Backbone interact. energy: 1.170 local terms energy: -51.380479 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -0.813 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -71.556216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.556216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.556216 (E_RNA) where: Base-Base interactions energy: -21.761 where: short stacking energy: -21.471 Base-Backbone interact. energy: -0.155 local terms energy: -49.640030 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: 0.977 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: 180 Temperature: 0.900000 Total energy: -205.449295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.449295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.449295 (E_RNA) where: Base-Base interactions energy: -136.121 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.002 local terms energy: -69.326081 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -202.620498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.620498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.620498 (E_RNA) where: Base-Base interactions energy: -129.908 where: short stacking energy: -60.570 Base-Backbone interact. energy: -0.049 local terms energy: -72.664067 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -203.484277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.484277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.484277 (E_RNA) where: Base-Base interactions energy: -132.529 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.281 local terms energy: -70.673305 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -198.936120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.936120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.936120 (E_RNA) where: Base-Base interactions energy: -126.604 where: short stacking energy: -55.195 Base-Backbone interact. energy: -0.449 local terms energy: -71.883148 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -104.053207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.053207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.053207 (E_RNA) where: Base-Base interactions energy: -50.182 where: short stacking energy: -26.249 Base-Backbone interact. energy: -0.909 local terms energy: -52.962159 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -9.031 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: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -117.655509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.655509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.655509 (E_RNA) where: Base-Base interactions energy: -65.763 where: short stacking energy: -35.648 Base-Backbone interact. energy: -0.964 local terms energy: -50.928434 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -81.886277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.886277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.886277 (E_RNA) where: Base-Base interactions energy: -27.509 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.053 local terms energy: -54.325213 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -77.259120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.259120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.259120 (E_RNA) where: Base-Base interactions energy: -19.955 where: short stacking energy: -14.041 Base-Backbone interact. energy: -0.273 local terms energy: -57.030530 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -10.471 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: 180 Temperature: 1.300000 Total energy: -68.203404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.203404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.203404 (E_RNA) where: Base-Base interactions energy: -23.909 where: short stacking energy: -10.434 Base-Backbone interact. energy: -0.189 local terms energy: -44.105681 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: 2.516 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -80.398655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.398655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.398655 (E_RNA) where: Base-Base interactions energy: -26.498 where: short stacking energy: -26.246 Base-Backbone interact. energy: -0.356 local terms energy: -53.544597 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -211.842905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.842905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.842905 (E_RNA) where: Base-Base interactions energy: -135.182 where: short stacking energy: -61.012 Base-Backbone interact. energy: -0.070 local terms energy: -76.590372 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -195.258861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.258861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.258861 (E_RNA) where: Base-Base interactions energy: -124.453 where: short stacking energy: -45.750 Base-Backbone interact. energy: -0.334 local terms energy: -70.471971 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -13.564 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -197.182742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.182742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.182742 (E_RNA) where: Base-Base interactions energy: -128.808 where: short stacking energy: -52.899 Base-Backbone interact. energy: 0.382 local terms energy: -68.756570 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -177.847153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.847153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.847153 (E_RNA) where: Base-Base interactions energy: -107.866 where: short stacking energy: -43.281 Base-Backbone interact. energy: -0.649 local terms energy: -69.332468 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -101.790931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.790931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.790931 (E_RNA) where: Base-Base interactions energy: -41.749 where: short stacking energy: -29.639 Base-Backbone interact. energy: -0.570 local terms energy: -59.472428 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -100.903932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.903932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.903932 (E_RNA) where: Base-Base interactions energy: -53.423 where: short stacking energy: -36.190 Base-Backbone interact. energy: -0.021 local terms energy: -47.459967 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -86.594689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.594689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.594689 (E_RNA) where: Base-Base interactions energy: -31.878 where: short stacking energy: -30.122 Base-Backbone interact. energy: -0.173 local terms energy: -54.543536 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -68.493983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.493983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.493983 (E_RNA) where: Base-Base interactions energy: -16.712 where: short stacking energy: -16.712 Base-Backbone interact. energy: -0.154 local terms energy: -51.627909 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -72.192285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.192285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.192285 (E_RNA) where: Base-Base interactions energy: -29.557 where: short stacking energy: -19.209 Base-Backbone interact. energy: -0.112 local terms energy: -42.522334 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -68.067489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.067489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.067489 (E_RNA) where: Base-Base interactions energy: -16.667 where: short stacking energy: -16.667 Base-Backbone interact. energy: -0.176 local terms energy: -51.224805 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -208.064904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.064904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.064904 (E_RNA) where: Base-Base interactions energy: -131.697 where: short stacking energy: -62.566 Base-Backbone interact. energy: -0.005 local terms energy: -76.362202 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -204.928355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.928355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.928355 (E_RNA) where: Base-Base interactions energy: -134.013 where: short stacking energy: -62.976 Base-Backbone interact. energy: -0.517 local terms energy: -70.398795 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -14.633 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -196.032800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.032800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.032800 (E_RNA) where: Base-Base interactions energy: -128.580 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.644 local terms energy: -66.809056 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -10.874 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -166.352958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.352958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.352958 (E_RNA) where: Base-Base interactions energy: -99.870 where: short stacking energy: -36.704 Base-Backbone interact. energy: 0.035 local terms energy: -66.517868 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -118.948656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.948656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.948656 (E_RNA) where: Base-Base interactions energy: -58.295 where: short stacking energy: -32.768 Base-Backbone interact. energy: -0.997 local terms energy: -59.656986 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -9.552 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: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -91.242919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.242919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.242919 (E_RNA) where: Base-Base interactions energy: -28.602 where: short stacking energy: -28.609 Base-Backbone interact. energy: -0.027 local terms energy: -62.613642 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -80.177231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.177231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.177231 (E_RNA) where: Base-Base interactions energy: -36.402 where: short stacking energy: -17.368 Base-Backbone interact. energy: -0.071 local terms energy: -43.704612 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -12.456 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: 2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -100.851204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.851204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.851204 (E_RNA) where: Base-Base interactions energy: -49.496 where: short stacking energy: -25.081 Base-Backbone interact. energy: 0.119 local terms energy: -51.474128 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -73.524600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.524600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.524600 (E_RNA) where: Base-Base interactions energy: -30.451 where: short stacking energy: -16.966 Base-Backbone interact. energy: -0.062 local terms energy: -43.012153 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: 0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -75.771793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.771793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.771793 (E_RNA) where: Base-Base interactions energy: -30.904 where: short stacking energy: -20.863 Base-Backbone interact. energy: 1.437 local terms energy: -46.305545 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: 1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -210.337923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.337923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.337923 (E_RNA) where: Base-Base interactions energy: -130.018 where: short stacking energy: -60.200 Base-Backbone interact. energy: -0.076 local terms energy: -80.243330 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -201.894711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.894711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.894711 (E_RNA) where: Base-Base interactions energy: -124.360 where: short stacking energy: -60.919 Base-Backbone interact. energy: -0.000 local terms energy: -77.534451 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -21.152 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -192.301095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.301095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.301095 (E_RNA) where: Base-Base interactions energy: -124.142 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.375 local terms energy: -67.783449 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -192.012364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.012364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.012364 (E_RNA) where: Base-Base interactions energy: -117.590 where: short stacking energy: -53.711 Base-Backbone interact. energy: -0.066 local terms energy: -74.355862 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -18.571 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: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -108.990279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.990279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.990279 (E_RNA) where: Base-Base interactions energy: -62.195 where: short stacking energy: -29.872 Base-Backbone interact. energy: -0.145 local terms energy: -46.650035 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: 1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -88.856677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.856677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.856677 (E_RNA) where: Base-Base interactions energy: -34.257 where: short stacking energy: -22.367 Base-Backbone interact. energy: 0.271 local terms energy: -54.871054 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -78.041744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.041744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.041744 (E_RNA) where: Base-Base interactions energy: -30.142 where: short stacking energy: -21.630 Base-Backbone interact. energy: 0.111 local terms energy: -48.011108 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -9.024 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -83.642365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.642365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.642365 (E_RNA) where: Base-Base interactions energy: -33.394 where: short stacking energy: -13.129 Base-Backbone interact. energy: 1.868 local terms energy: -52.116071 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: 2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -79.082794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.082794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.082794 (E_RNA) where: Base-Base interactions energy: -27.794 where: short stacking energy: -18.223 Base-Backbone interact. energy: -0.303 local terms energy: -50.985568 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -78.323426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.323426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.323426 (E_RNA) where: Base-Base interactions energy: -31.985 where: short stacking energy: -20.394 Base-Backbone interact. energy: 4.294 local terms energy: -50.632035 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -206.071359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.071359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.071359 (E_RNA) where: Base-Base interactions energy: -131.021 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.347 local terms energy: -74.703485 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -21.151 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -205.098602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.098602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.098602 (E_RNA) where: Base-Base interactions energy: -133.401 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.065 local terms energy: -71.632914 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -190.613378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.613378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.613378 (E_RNA) where: Base-Base interactions energy: -123.749 where: short stacking energy: -59.831 Base-Backbone interact. energy: -0.193 local terms energy: -66.671855 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -196.203211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.203211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.203211 (E_RNA) where: Base-Base interactions energy: -128.603 where: short stacking energy: -48.688 Base-Backbone interact. energy: -0.353 local terms energy: -67.247808 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -106.214520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.214520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.214520 (E_RNA) where: Base-Base interactions energy: -51.605 where: short stacking energy: -28.287 Base-Backbone interact. energy: -0.219 local terms energy: -54.390392 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -101.356310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.356310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.356310 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -37.458 Base-Backbone interact. energy: -0.017 local terms energy: -63.881942 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -9.047 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -78.006981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.006981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.006981 (E_RNA) where: Base-Base interactions energy: -27.995 where: short stacking energy: -26.745 Base-Backbone interact. energy: -0.109 local terms energy: -49.903418 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -5.875 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: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -79.097283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.097283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.097283 (E_RNA) where: Base-Base interactions energy: -33.171 where: short stacking energy: -28.853 Base-Backbone interact. energy: 0.167 local terms energy: -46.093132 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -3.840 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -79.258740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.258740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.258740 (E_RNA) where: Base-Base interactions energy: -26.724 where: short stacking energy: -22.654 Base-Backbone interact. energy: -0.947 local terms energy: -51.587689 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -67.338215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.338215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.338215 (E_RNA) where: Base-Base interactions energy: -26.426 where: short stacking energy: -18.456 Base-Backbone interact. energy: -0.346 local terms energy: -40.566935 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -10.103 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -204.853568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.853568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.853568 (E_RNA) where: Base-Base interactions energy: -127.802 where: short stacking energy: -60.564 Base-Backbone interact. energy: -0.073 local terms energy: -76.978586 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -22.296 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -193.856151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.856151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.856151 (E_RNA) where: Base-Base interactions energy: -117.893 where: short stacking energy: -56.165 Base-Backbone interact. energy: 0.192 local terms energy: -76.154698 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -16.747 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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -194.036162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.036162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.036162 (E_RNA) where: Base-Base interactions energy: -130.202 where: short stacking energy: -54.994 Base-Backbone interact. energy: 1.543 local terms energy: -65.377611 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -14.755 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: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -198.210920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.210920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.210920 (E_RNA) where: Base-Base interactions energy: -138.609 where: short stacking energy: -47.131 Base-Backbone interact. energy: 1.435 local terms energy: -61.037297 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -113.376925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.376925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.376925 (E_RNA) where: Base-Base interactions energy: -54.854 where: short stacking energy: -28.362 Base-Backbone interact. energy: -0.717 local terms energy: -57.806032 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -86.203339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.203339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.203339 (E_RNA) where: Base-Base interactions energy: -31.278 where: short stacking energy: -21.627 Base-Backbone interact. energy: -0.211 local terms energy: -54.714455 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -7.668 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -93.331199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.331199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.331199 (E_RNA) where: Base-Base interactions energy: -51.005 where: short stacking energy: -33.273 Base-Backbone interact. energy: -0.040 local terms energy: -42.285534 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -9.845 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -75.654028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.654028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.654028 (E_RNA) where: Base-Base interactions energy: -24.269 where: short stacking energy: -21.687 Base-Backbone interact. energy: -0.060 local terms energy: -51.324660 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -8.504 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -80.382305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.382305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.382305 (E_RNA) where: Base-Base interactions energy: -27.492 where: short stacking energy: -26.414 Base-Backbone interact. energy: -0.104 local terms energy: -52.785617 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -11.428 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: 185 Temperature: 1.350000 Total energy: -74.126828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.126828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.126828 (E_RNA) where: Base-Base interactions energy: -21.908 where: short stacking energy: -15.862 Base-Backbone interact. energy: -0.767 local terms energy: -51.452554 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -204.473023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.473023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.473023 (E_RNA) where: Base-Base interactions energy: -125.593 where: short stacking energy: -63.182 Base-Backbone interact. energy: -0.000 local terms energy: -78.880064 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -198.216800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.216800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.216800 (E_RNA) where: Base-Base interactions energy: -124.305 where: short stacking energy: -51.200 Base-Backbone interact. energy: -0.210 local terms energy: -73.702134 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -18.919 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: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -197.919607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.919607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.919607 (E_RNA) where: Base-Base interactions energy: -134.052 where: short stacking energy: -56.614 Base-Backbone interact. energy: -0.397 local terms energy: -63.471137 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -12.853 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: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -187.745165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.745165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.745165 (E_RNA) where: Base-Base interactions energy: -122.452 where: short stacking energy: -58.407 Base-Backbone interact. energy: -0.500 local terms energy: -64.792550 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -103.133420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.133420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.133420 (E_RNA) where: Base-Base interactions energy: -50.396 where: short stacking energy: -30.544 Base-Backbone interact. energy: -0.262 local terms energy: -52.475656 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -4.759 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: 186 Temperature: 1.150000 Total energy: -93.378282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.378282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.378282 (E_RNA) where: Base-Base interactions energy: -41.882 where: short stacking energy: -29.245 Base-Backbone interact. energy: -0.260 local terms energy: -51.235715 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -83.783080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.783080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.783080 (E_RNA) where: Base-Base interactions energy: -36.714 where: short stacking energy: -21.653 Base-Backbone interact. energy: -0.514 local terms energy: -46.554921 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -8.246 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -80.391070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.391070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.391070 (E_RNA) where: Base-Base interactions energy: -26.834 where: short stacking energy: -16.447 Base-Backbone interact. energy: -1.305 local terms energy: -52.252552 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -72.242713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.242713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.242713 (E_RNA) where: Base-Base interactions energy: -22.845 where: short stacking energy: -18.943 Base-Backbone interact. energy: -0.091 local terms energy: -49.306164 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -10.322 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -72.209511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.209511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.209511 (E_RNA) where: Base-Base interactions energy: -20.030 where: short stacking energy: -20.030 Base-Backbone interact. energy: -0.137 local terms energy: -52.042642 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -4.715 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -207.603372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.603372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.603372 (E_RNA) where: Base-Base interactions energy: -131.652 where: short stacking energy: -61.420 Base-Backbone interact. energy: -0.005 local terms energy: -75.946268 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -188.821445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.821445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.821445 (E_RNA) where: Base-Base interactions energy: -120.452 where: short stacking energy: -42.449 Base-Backbone interact. energy: -0.194 local terms energy: -68.175934 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -196.284764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.284764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.284764 (E_RNA) where: Base-Base interactions energy: -124.922 where: short stacking energy: -55.762 Base-Backbone interact. energy: -0.007 local terms energy: -71.355862 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -199.310106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.310106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.310106 (E_RNA) where: Base-Base interactions energy: -131.631 where: short stacking energy: -57.795 Base-Backbone interact. energy: -0.400 local terms energy: -67.278600 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -103.498780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.498780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.498780 (E_RNA) where: Base-Base interactions energy: -49.435 where: short stacking energy: -29.851 Base-Backbone interact. energy: -0.834 local terms energy: -53.229888 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -6.119 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: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -99.693500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.693500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.693500 (E_RNA) where: Base-Base interactions energy: -49.035 where: short stacking energy: -25.788 Base-Backbone interact. energy: -0.344 local terms energy: -50.314833 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -72.837728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.837728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.837728 (E_RNA) where: Base-Base interactions energy: -31.831 where: short stacking energy: -18.193 Base-Backbone interact. energy: 0.090 local terms energy: -41.096344 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -6.034 flat angles P-C4'-P energy: -8.078 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -84.015072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.015072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.015072 (E_RNA) where: Base-Base interactions energy: -39.767 where: short stacking energy: -34.563 Base-Backbone interact. energy: -0.201 local terms energy: -44.047501 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -9.135 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -74.826066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.826066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.826066 (E_RNA) where: Base-Base interactions energy: -18.627 where: short stacking energy: -18.627 Base-Backbone interact. energy: -0.089 local terms energy: -56.109397 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -68.376150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.376150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.376150 (E_RNA) where: Base-Base interactions energy: -23.527 where: short stacking energy: -23.527 Base-Backbone interact. energy: 0.430 local terms energy: -45.278616 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -194.586564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.586564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.586564 (E_RNA) where: Base-Base interactions energy: -129.987 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.496 local terms energy: -64.103394 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -197.440507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.440507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.440507 (E_RNA) where: Base-Base interactions energy: -122.733 where: short stacking energy: -57.997 Base-Backbone interact. energy: -0.113 local terms energy: -74.594836 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -11.061 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -205.633131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.633131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.633131 (E_RNA) where: Base-Base interactions energy: -138.103 where: short stacking energy: -48.015 Base-Backbone interact. energy: -0.368 local terms energy: -67.161325 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -177.824303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.824303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.824303 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -46.225 Base-Backbone interact. energy: 0.540 local terms energy: -61.738832 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -13.869 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -92.669071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.669071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.669071 (E_RNA) where: Base-Base interactions energy: -32.518 where: short stacking energy: -30.750 Base-Backbone interact. energy: -0.134 local terms energy: -60.017257 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -99.748194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.748194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.748194 (E_RNA) where: Base-Base interactions energy: -40.699 where: short stacking energy: -23.855 Base-Backbone interact. energy: -0.703 local terms energy: -58.345878 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -9.593 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -79.057743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.057743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.057743 (E_RNA) where: Base-Base interactions energy: -25.839 where: short stacking energy: -22.457 Base-Backbone interact. energy: -0.160 local terms energy: -53.058675 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -103.471540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.471540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.471540 (E_RNA) where: Base-Base interactions energy: -50.870 where: short stacking energy: -36.283 Base-Backbone interact. energy: -0.077 local terms energy: -52.523963 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -9.747 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -79.342438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.342438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.342438 (E_RNA) where: Base-Base interactions energy: -22.755 where: short stacking energy: -22.642 Base-Backbone interact. energy: -0.287 local terms energy: -56.300937 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -84.010056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.010056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.010056 (E_RNA) where: Base-Base interactions energy: -36.205 where: short stacking energy: -29.694 Base-Backbone interact. energy: -0.556 local terms energy: -47.248671 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -203.872039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.872039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.872039 (E_RNA) where: Base-Base interactions energy: -136.266 where: short stacking energy: -46.979 Base-Backbone interact. energy: -0.516 local terms energy: -67.090231 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -200.651846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.651846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.651846 (E_RNA) where: Base-Base interactions energy: -136.585 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.328 local terms energy: -63.738726 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -211.147237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.147237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.147237 (E_RNA) where: Base-Base interactions energy: -151.702 where: short stacking energy: -49.353 Base-Backbone interact. energy: -0.590 local terms energy: -58.855965 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -178.863755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.863755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.863755 (E_RNA) where: Base-Base interactions energy: -119.415 where: short stacking energy: -49.244 Base-Backbone interact. energy: -1.242 local terms energy: -58.207152 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -123.134009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.134009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.134009 (E_RNA) where: Base-Base interactions energy: -63.401 where: short stacking energy: -45.104 Base-Backbone interact. energy: -0.012 local terms energy: -59.720771 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -99.284505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.284505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.284505 (E_RNA) where: Base-Base interactions energy: -47.016 where: short stacking energy: -22.133 Base-Backbone interact. energy: -0.081 local terms energy: -52.188219 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -8.420 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: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -101.313312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.313312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.313312 (E_RNA) where: Base-Base interactions energy: -46.550 where: short stacking energy: -22.982 Base-Backbone interact. energy: -0.517 local terms energy: -54.246402 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -4.898 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -78.322749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.322749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.322749 (E_RNA) where: Base-Base interactions energy: -28.988 where: short stacking energy: -25.588 Base-Backbone interact. energy: -0.347 local terms energy: -48.988173 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -6.940 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -78.632131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.632131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.632131 (E_RNA) where: Base-Base interactions energy: -25.049 where: short stacking energy: -19.957 Base-Backbone interact. energy: -0.245 local terms energy: -53.337700 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -77.742102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.742102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.742102 (E_RNA) where: Base-Base interactions energy: -26.640 where: short stacking energy: -26.640 Base-Backbone interact. energy: -0.657 local terms energy: -50.444883 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -196.774953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.774953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.774953 (E_RNA) where: Base-Base interactions energy: -126.657 where: short stacking energy: -53.289 Base-Backbone interact. energy: -0.319 local terms energy: -69.799656 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -13.757 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -183.801816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.801816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.801816 (E_RNA) where: Base-Base interactions energy: -116.011 where: short stacking energy: -53.295 Base-Backbone interact. energy: -0.270 local terms energy: -67.521543 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -214.549728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.549728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.549728 (E_RNA) where: Base-Base interactions energy: -145.876 where: short stacking energy: -46.287 Base-Backbone interact. energy: -0.308 local terms energy: -68.365077 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -197.903360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.903360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.903360 (E_RNA) where: Base-Base interactions energy: -124.966 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.019 local terms energy: -72.919062 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -18.992 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -88.838478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.838478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.838478 (E_RNA) where: Base-Base interactions energy: -32.353 where: short stacking energy: -23.861 Base-Backbone interact. energy: 0.841 local terms energy: -57.327146 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -10.220 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -95.923871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.923871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.923871 (E_RNA) where: Base-Base interactions energy: -53.063 where: short stacking energy: -27.316 Base-Backbone interact. energy: 0.150 local terms energy: -43.011395 where: bonds (distance) C4'-P energy: -10.005 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -2.596 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -101.675181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.675181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.675181 (E_RNA) where: Base-Base interactions energy: -52.101 where: short stacking energy: -23.026 Base-Backbone interact. energy: -0.354 local terms energy: -49.220759 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -86.014553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.014553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.014553 (E_RNA) where: Base-Base interactions energy: -34.716 where: short stacking energy: -21.335 Base-Backbone interact. energy: -0.406 local terms energy: -50.893280 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -73.634867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.634867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.634867 (E_RNA) where: Base-Base interactions energy: -21.509 where: short stacking energy: -17.558 Base-Backbone interact. energy: -2.064 local terms energy: -50.062034 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -10.854 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -1.067 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: 190 Temperature: 1.350000 Total energy: -75.447737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.447737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.447737 (E_RNA) where: Base-Base interactions energy: -20.415 where: short stacking energy: -17.771 Base-Backbone interact. energy: -0.007 local terms energy: -55.025759 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -198.423308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.423308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.423308 (E_RNA) where: Base-Base interactions energy: -131.852 where: short stacking energy: -50.771 Base-Backbone interact. energy: -1.495 local terms energy: -65.076554 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -214.755339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.755339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.755339 (E_RNA) where: Base-Base interactions energy: -148.336 where: short stacking energy: -53.841 Base-Backbone interact. energy: -0.735 local terms energy: -65.684879 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -15.203 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -184.232209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.232209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.232209 (E_RNA) where: Base-Base interactions energy: -111.551 where: short stacking energy: -60.991 Base-Backbone interact. energy: -0.089 local terms energy: -72.592302 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -179.561102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.561102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.561102 (E_RNA) where: Base-Base interactions energy: -118.459 where: short stacking energy: -48.947 Base-Backbone interact. energy: -0.124 local terms energy: -60.977375 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -107.874750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.874750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.874750 (E_RNA) where: Base-Base interactions energy: -54.451 where: short stacking energy: -24.363 Base-Backbone interact. energy: -0.095 local terms energy: -53.328001 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -89.933860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.933860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.933860 (E_RNA) where: Base-Base interactions energy: -42.746 where: short stacking energy: -23.608 Base-Backbone interact. energy: -0.369 local terms energy: -46.818543 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -77.017871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.017871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.017871 (E_RNA) where: Base-Base interactions energy: -33.636 where: short stacking energy: -20.258 Base-Backbone interact. energy: -0.207 local terms energy: -43.174942 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -0.060 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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -81.287068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.287068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.287068 (E_RNA) where: Base-Base interactions energy: -27.650 where: short stacking energy: -14.572 Base-Backbone interact. energy: 0.086 local terms energy: -53.722860 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -79.069900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.069900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.069900 (E_RNA) where: Base-Base interactions energy: -34.354 where: short stacking energy: -29.510 Base-Backbone interact. energy: 2.932 local terms energy: -47.647971 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -6.212 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: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -75.000126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.000126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.000126 (E_RNA) where: Base-Base interactions energy: -19.466 where: short stacking energy: -14.883 Base-Backbone interact. energy: -0.152 local terms energy: -55.381831 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -220.531526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.531526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.531526 (E_RNA) where: Base-Base interactions energy: -152.166 where: short stacking energy: -51.934 Base-Backbone interact. energy: -0.621 local terms energy: -67.745168 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -203.720705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.720705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.720705 (E_RNA) where: Base-Base interactions energy: -137.260 where: short stacking energy: -53.633 Base-Backbone interact. energy: -0.578 local terms energy: -65.882393 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -179.628136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.628136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.628136 (E_RNA) where: Base-Base interactions energy: -122.013 where: short stacking energy: -51.712 Base-Backbone interact. energy: -0.332 local terms energy: -57.282799 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -174.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.860769 (E_RNA) where: Base-Base interactions energy: -117.932 where: short stacking energy: -40.008 Base-Backbone interact. energy: 0.583 local terms energy: -57.511171 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -121.450079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.450079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.450079 (E_RNA) where: Base-Base interactions energy: -58.423 where: short stacking energy: -24.207 Base-Backbone interact. energy: -0.308 local terms energy: -62.719621 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -9.553 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: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -106.621247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.621247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.621247 (E_RNA) where: Base-Base interactions energy: -55.457 where: short stacking energy: -36.319 Base-Backbone interact. energy: -0.071 local terms energy: -51.093015 where: bonds (distance) C4'-P energy: -8.303 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -91.903510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.903510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.903510 (E_RNA) where: Base-Base interactions energy: -40.560 where: short stacking energy: -26.792 Base-Backbone interact. energy: 0.550 local terms energy: -51.893730 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -80.832014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.832014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.832014 (E_RNA) where: Base-Base interactions energy: -25.947 where: short stacking energy: -25.947 Base-Backbone interact. energy: -0.061 local terms energy: -54.824116 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -9.614 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -76.205736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.205736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.205736 (E_RNA) where: Base-Base interactions energy: -29.509 where: short stacking energy: -15.302 Base-Backbone interact. energy: 2.263 local terms energy: -48.959580 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -72.601995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.601995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.601995 (E_RNA) where: Base-Base interactions energy: -36.416 where: short stacking energy: -15.874 Base-Backbone interact. energy: -0.886 local terms energy: -35.299707 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -9.138 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -221.837828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.837828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.837828 (E_RNA) where: Base-Base interactions energy: -156.435 where: short stacking energy: -49.665 Base-Backbone interact. energy: -0.653 local terms energy: -64.749025 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -9.410 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -194.488856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.488856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.488856 (E_RNA) where: Base-Base interactions energy: -129.939 where: short stacking energy: -50.736 Base-Backbone interact. energy: -1.571 local terms energy: -62.979480 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -10.637 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -182.815707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.815707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.815707 (E_RNA) where: Base-Base interactions energy: -112.304 where: short stacking energy: -53.758 Base-Backbone interact. energy: -0.118 local terms energy: -70.393935 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -16.117 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -195.154633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.154633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.154633 (E_RNA) where: Base-Base interactions energy: -124.823 where: short stacking energy: -56.988 Base-Backbone interact. energy: 0.416 local terms energy: -70.747784 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -17.309 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: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -87.242952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.242952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.242952 (E_RNA) where: Base-Base interactions energy: -28.671 where: short stacking energy: -25.170 Base-Backbone interact. energy: 0.298 local terms energy: -58.869487 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -12.580 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: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -89.364021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.364021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.364021 (E_RNA) where: Base-Base interactions energy: -38.276 where: short stacking energy: -28.694 Base-Backbone interact. energy: -0.619 local terms energy: -50.469295 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -89.076833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.076833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.076833 (E_RNA) where: Base-Base interactions energy: -28.653 where: short stacking energy: -28.653 Base-Backbone interact. energy: -0.048 local terms energy: -60.376313 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -77.400981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.400981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.400981 (E_RNA) where: Base-Base interactions energy: -35.697 where: short stacking energy: -21.218 Base-Backbone interact. energy: -0.520 local terms energy: -41.184509 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -6.089 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -75.170219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.170219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.170219 (E_RNA) where: Base-Base interactions energy: -25.712 where: short stacking energy: -17.565 Base-Backbone interact. energy: -0.059 local terms energy: -49.399633 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -6.400 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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -72.863926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.863926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.863926 (E_RNA) where: Base-Base interactions energy: -26.443 where: short stacking energy: -20.344 Base-Backbone interact. energy: -0.435 local terms energy: -45.986242 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -5.608 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -1.522 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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -223.646690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.646690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.646690 (E_RNA) where: Base-Base interactions energy: -153.624 where: short stacking energy: -45.019 Base-Backbone interact. energy: -0.533 local terms energy: -69.489805 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -212.862583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.862583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.862583 (E_RNA) where: Base-Base interactions energy: -142.504 where: short stacking energy: -61.693 Base-Backbone interact. energy: -0.251 local terms energy: -70.108072 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -188.427237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.427237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.427237 (E_RNA) where: Base-Base interactions energy: -119.789 where: short stacking energy: -49.110 Base-Backbone interact. energy: -0.004 local terms energy: -68.635019 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -178.406089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.406089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.406089 (E_RNA) where: Base-Base interactions energy: -118.473 where: short stacking energy: -45.469 Base-Backbone interact. energy: 0.458 local terms energy: -60.390804 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -104.116033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.116033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.116033 (E_RNA) where: Base-Base interactions energy: -45.591 where: short stacking energy: -35.972 Base-Backbone interact. energy: -0.177 local terms energy: -58.348351 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -94.097205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.097205 (E_RNA) where: Base-Base interactions energy: -43.040 where: short stacking energy: -34.885 Base-Backbone interact. energy: 0.534 local terms energy: -51.590828 where: bonds (distance) C4'-P energy: -9.990 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -94.389147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.389147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.389147 (E_RNA) where: Base-Base interactions energy: -40.801 where: short stacking energy: -28.049 Base-Backbone interact. energy: -0.185 local terms energy: -53.403336 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -79.442444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.442444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.442444 (E_RNA) where: Base-Base interactions energy: -19.187 where: short stacking energy: -19.187 Base-Backbone interact. energy: -0.101 local terms energy: -60.154215 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -77.276705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.276705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.276705 (E_RNA) where: Base-Base interactions energy: -29.647 where: short stacking energy: -22.374 Base-Backbone interact. energy: -0.611 local terms energy: -47.018650 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -71.798731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.798731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.798731 (E_RNA) where: Base-Base interactions energy: -23.966 where: short stacking energy: -23.966 Base-Backbone interact. energy: -0.357 local terms energy: -47.475299 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -219.961017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.961017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.961017 (E_RNA) where: Base-Base interactions energy: -153.335 where: short stacking energy: -49.597 Base-Backbone interact. energy: -0.413 local terms energy: -66.212939 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -193.545933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.545933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.545933 (E_RNA) where: Base-Base interactions energy: -126.317 where: short stacking energy: -53.877 Base-Backbone interact. energy: -0.855 local terms energy: -66.373471 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -187.339632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.339632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.339632 (E_RNA) where: Base-Base interactions energy: -126.577 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.405 local terms energy: -60.357552 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -172.580894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.580894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.580894 (E_RNA) where: Base-Base interactions energy: -116.220 where: short stacking energy: -31.482 Base-Backbone interact. energy: -0.788 local terms energy: -55.573187 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -110.992214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.992214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.992214 (E_RNA) where: Base-Base interactions energy: -54.974 where: short stacking energy: -33.915 Base-Backbone interact. energy: 0.855 local terms energy: -56.873332 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -6.641 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -91.266197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.266197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.266197 (E_RNA) where: Base-Base interactions energy: -35.348 where: short stacking energy: -34.880 Base-Backbone interact. energy: -0.003 local terms energy: -55.915337 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -94.051202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.051202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.051202 (E_RNA) where: Base-Base interactions energy: -43.102 where: short stacking energy: -19.264 Base-Backbone interact. energy: -0.024 local terms energy: -50.925277 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -84.852389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.852389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.852389 (E_RNA) where: Base-Base interactions energy: -43.105 where: short stacking energy: -21.471 Base-Backbone interact. energy: -0.245 local terms energy: -41.502889 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -3.142 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: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -70.687673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.687673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.687673 (E_RNA) where: Base-Base interactions energy: -22.718 where: short stacking energy: -21.154 Base-Backbone interact. energy: -0.053 local terms energy: -47.917152 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -3.115 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -70.690333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.690333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.690333 (E_RNA) where: Base-Base interactions energy: -20.774 where: short stacking energy: -20.774 Base-Backbone interact. energy: -0.079 local terms energy: -49.837486 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -223.300349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.300349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.300349 (E_RNA) where: Base-Base interactions energy: -158.300 where: short stacking energy: -52.236 Base-Backbone interact. energy: -0.260 local terms energy: -64.740186 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -15.229 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -194.282386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.282386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.282386 (E_RNA) where: Base-Base interactions energy: -129.481 where: short stacking energy: -47.247 Base-Backbone interact. energy: -0.665 local terms energy: -64.135919 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -14.666 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: 196 Temperature: 1.000000 Total energy: -189.924598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.924598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.924598 (E_RNA) where: Base-Base interactions energy: -125.692 where: short stacking energy: -47.595 Base-Backbone interact. energy: 1.463 local terms energy: -65.695955 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -188.668929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.668929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.668929 (E_RNA) where: Base-Base interactions energy: -125.042 where: short stacking energy: -43.274 Base-Backbone interact. energy: 0.202 local terms energy: -63.828938 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -92.820273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.820273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.820273 (E_RNA) where: Base-Base interactions energy: -45.068 where: short stacking energy: -20.140 Base-Backbone interact. energy: -0.324 local terms energy: -47.427961 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -102.102851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.102851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.102851 (E_RNA) where: Base-Base interactions energy: -50.667 where: short stacking energy: -31.671 Base-Backbone interact. energy: -0.057 local terms energy: -51.379142 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -96.744482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.744482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.744482 (E_RNA) where: Base-Base interactions energy: -45.326 where: short stacking energy: -27.985 Base-Backbone interact. energy: -0.108 local terms energy: -51.311081 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -76.110537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.110537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.110537 (E_RNA) where: Base-Base interactions energy: -28.534 where: short stacking energy: -28.199 Base-Backbone interact. energy: -0.233 local terms energy: -47.343569 where: bonds (distance) C4'-P energy: -6.746 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -8.022 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -74.504360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.504360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.504360 (E_RNA) where: Base-Base interactions energy: -28.625 where: short stacking energy: -28.625 Base-Backbone interact. energy: -0.046 local terms energy: -45.833710 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -9.245 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -81.992596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.992596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.992596 (E_RNA) where: Base-Base interactions energy: -36.777 where: short stacking energy: -18.174 Base-Backbone interact. energy: -0.060 local terms energy: -45.155393 where: bonds (distance) C4'-P energy: -9.475 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -10.557 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -215.034502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.034502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.034502 (E_RNA) where: Base-Base interactions energy: -143.785 where: short stacking energy: -43.806 Base-Backbone interact. energy: -1.084 local terms energy: -70.164793 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -178.330325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.330325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.330325 (E_RNA) where: Base-Base interactions energy: -110.120 where: short stacking energy: -44.483 Base-Backbone interact. energy: -0.977 local terms energy: -67.233109 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -199.680480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.680480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.680480 (E_RNA) where: Base-Base interactions energy: -131.388 where: short stacking energy: -55.502 Base-Backbone interact. energy: -0.490 local terms energy: -67.802625 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -179.287321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.287321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.287321 (E_RNA) where: Base-Base interactions energy: -115.033 where: short stacking energy: -31.326 Base-Backbone interact. energy: -2.119 local terms energy: -62.135236 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -9.599 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -12.057 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: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -92.181023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.181023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.181023 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -33.458 Base-Backbone interact. energy: -0.073 local terms energy: -56.239862 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -95.943590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.943590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.943590 (E_RNA) where: Base-Base interactions energy: -40.593 where: short stacking energy: -21.349 Base-Backbone interact. energy: -0.605 local terms energy: -54.745678 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -84.799166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.799166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.799166 (E_RNA) where: Base-Base interactions energy: -32.682 where: short stacking energy: -9.514 Base-Backbone interact. energy: 0.301 local terms energy: -52.418263 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -83.553449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.553449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.553449 (E_RNA) where: Base-Base interactions energy: -29.807 where: short stacking energy: -27.098 Base-Backbone interact. energy: -0.065 local terms energy: -53.681683 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -73.791643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.791643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.791643 (E_RNA) where: Base-Base interactions energy: -24.953 where: short stacking energy: -15.606 Base-Backbone interact. energy: -0.317 local terms energy: -48.521385 where: bonds (distance) C4'-P energy: -7.819 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -76.693745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.693745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.693745 (E_RNA) where: Base-Base interactions energy: -32.779 where: short stacking energy: -23.262 Base-Backbone interact. energy: 0.078 local terms energy: -43.992551 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -213.563249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.563249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.563249 (E_RNA) where: Base-Base interactions energy: -151.087 where: short stacking energy: -51.608 Base-Backbone interact. energy: 0.755 local terms energy: -63.230439 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -195.268895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.268895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.268895 (E_RNA) where: Base-Base interactions energy: -126.341 where: short stacking energy: -59.788 Base-Backbone interact. energy: -0.063 local terms energy: -68.865333 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -18.473 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -198.257910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.257910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.257910 (E_RNA) where: Base-Base interactions energy: -134.878 where: short stacking energy: -46.880 Base-Backbone interact. energy: -1.437 local terms energy: -61.943207 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -193.305904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.305904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.305904 (E_RNA) where: Base-Base interactions energy: -128.811 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.874 local terms energy: -63.620703 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -93.965538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.965538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.965538 (E_RNA) where: Base-Base interactions energy: -34.927 where: short stacking energy: -34.927 Base-Backbone interact. energy: -0.221 local terms energy: -58.817753 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -114.874035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.874035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.874035 (E_RNA) where: Base-Base interactions energy: -56.580 where: short stacking energy: -35.290 Base-Backbone interact. energy: -0.345 local terms energy: -57.948930 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -84.285952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.285952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.285952 (E_RNA) where: Base-Base interactions energy: -33.223 where: short stacking energy: -22.128 Base-Backbone interact. energy: -0.027 local terms energy: -51.035958 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -86.194480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.194480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.194480 (E_RNA) where: Base-Base interactions energy: -34.165 where: short stacking energy: -34.165 Base-Backbone interact. energy: -0.028 local terms energy: -52.001309 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -8.633 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -75.687745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.687745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.687745 (E_RNA) where: Base-Base interactions energy: -28.599 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.148 local terms energy: -46.940437 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -81.625629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.625629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.625629 (E_RNA) where: Base-Base interactions energy: -47.153 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.364 local terms energy: -34.109174 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -8.283 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: 0.117 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -213.615674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.615674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.615674 (E_RNA) where: Base-Base interactions energy: -150.876 where: short stacking energy: -39.507 Base-Backbone interact. energy: 0.812 local terms energy: -63.551820 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -11.961 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -199.413211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.413211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.413211 (E_RNA) where: Base-Base interactions energy: -134.740 where: short stacking energy: -45.896 Base-Backbone interact. energy: -0.438 local terms energy: -64.234696 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -6.623 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: 199 Temperature: 1.000000 Total energy: -198.039365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.039365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.039365 (E_RNA) where: Base-Base interactions energy: -120.617 where: short stacking energy: -52.293 Base-Backbone interact. energy: -0.621 local terms energy: -76.801782 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -18.516 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -203.678573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.678573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.678573 (E_RNA) where: Base-Base interactions energy: -137.802 where: short stacking energy: -53.834 Base-Backbone interact. energy: -0.665 local terms energy: -65.211240 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -90.797669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.797669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.797669 (E_RNA) where: Base-Base interactions energy: -38.058 where: short stacking energy: -25.755 Base-Backbone interact. energy: -0.170 local terms energy: -52.569467 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: 0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -100.153867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.153867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.153867 (E_RNA) where: Base-Base interactions energy: -34.791 where: short stacking energy: -31.750 Base-Backbone interact. energy: -0.204 local terms energy: -65.158997 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -8.114 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -80.710139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.710139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.710139 (E_RNA) where: Base-Base interactions energy: -26.817 where: short stacking energy: -21.436 Base-Backbone interact. energy: -0.019 local terms energy: -53.873950 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -78.618245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.618245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.618245 (E_RNA) where: Base-Base interactions energy: -28.834 where: short stacking energy: -16.340 Base-Backbone interact. energy: 1.037 local terms energy: -50.820757 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -76.809504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.809504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.809504 (E_RNA) where: Base-Base interactions energy: -33.566 where: short stacking energy: -26.894 Base-Backbone interact. energy: -0.116 local terms energy: -43.127745 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -0.989 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: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -75.357453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.357453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.357453 (E_RNA) where: Base-Base interactions energy: -30.925 where: short stacking energy: -30.925 Base-Backbone interact. energy: -0.145 local terms energy: -44.287171 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -9.136 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -217.216847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.216847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.216847 (E_RNA) where: Base-Base interactions energy: -152.462 where: short stacking energy: -53.371 Base-Backbone interact. energy: -0.460 local terms energy: -64.295294 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -186.398118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.398118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.398118 (E_RNA) where: Base-Base interactions energy: -116.610 where: short stacking energy: -35.273 Base-Backbone interact. energy: -2.121 local terms energy: -67.666831 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -207.361632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.361632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.361632 (E_RNA) where: Base-Base interactions energy: -141.978 where: short stacking energy: -60.202 Base-Backbone interact. energy: -0.647 local terms energy: -64.737410 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -17.547 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -174.327443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.327443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.327443 (E_RNA) where: Base-Base interactions energy: -106.752 where: short stacking energy: -54.883 Base-Backbone interact. energy: -0.083 local terms energy: -67.491854 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -84.682627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.682627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.682627 (E_RNA) where: Base-Base interactions energy: -30.285 where: short stacking energy: -30.285 Base-Backbone interact. energy: -0.104 local terms energy: -54.292936 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -3.398 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: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -96.876107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.876107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.876107 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -38.228 Base-Backbone interact. energy: -0.005 local terms energy: -58.643862 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -79.059286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.059286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.059286 (E_RNA) where: Base-Base interactions energy: -28.994 where: short stacking energy: -22.004 Base-Backbone interact. energy: -0.618 local terms energy: -49.447605 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -73.505444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.505444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.505444 (E_RNA) where: Base-Base interactions energy: -22.436 where: short stacking energy: -19.441 Base-Backbone interact. energy: 1.281 local terms energy: -52.350636 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: 4.292 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -70.889423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.889423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.889423 (E_RNA) where: Base-Base interactions energy: -23.011 where: short stacking energy: -19.563 Base-Backbone interact. energy: -0.248 local terms energy: -47.629928 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -4.937 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -80.657583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.657583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.657583 (E_RNA) where: Base-Base interactions energy: -35.196 where: short stacking energy: -13.834 Base-Backbone interact. energy: -0.132 local terms energy: -45.329849 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: 0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -221.801274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.801274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.801274 (E_RNA) where: Base-Base interactions energy: -156.077 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.274 local terms energy: -65.451211 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -194.992087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.992087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.992087 (E_RNA) where: Base-Base interactions energy: -126.517 where: short stacking energy: -46.375 Base-Backbone interact. energy: 0.779 local terms energy: -69.254120 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -13.545 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -194.524751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.524751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.524751 (E_RNA) where: Base-Base interactions energy: -131.594 where: short stacking energy: -52.188 Base-Backbone interact. energy: -0.479 local terms energy: -62.452635 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -9.955 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -193.601684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.601684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.601684 (E_RNA) where: Base-Base interactions energy: -129.588 where: short stacking energy: -58.837 Base-Backbone interact. energy: -0.567 local terms energy: -63.446787 where: bonds (distance) C4'-P energy: -8.512 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -97.953138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.953138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.953138 (E_RNA) where: Base-Base interactions energy: -43.732 where: short stacking energy: -43.732 Base-Backbone interact. energy: -0.077 local terms energy: -54.143924 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -88.643399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.643399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.643399 (E_RNA) where: Base-Base interactions energy: -30.026 where: short stacking energy: -21.648 Base-Backbone interact. energy: -0.038 local terms energy: -58.579163 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -4.907 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -90.771848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.771848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.771848 (E_RNA) where: Base-Base interactions energy: -35.059 where: short stacking energy: -28.408 Base-Backbone interact. energy: -0.557 local terms energy: -55.155990 where: bonds (distance) C4'-P energy: -9.685 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -80.189380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.189380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.189380 (E_RNA) where: Base-Base interactions energy: -34.656 where: short stacking energy: -26.562 Base-Backbone interact. energy: -0.217 local terms energy: -45.316309 where: bonds (distance) C4'-P energy: -7.352 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -72.053461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.053461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.053461 (E_RNA) where: Base-Base interactions energy: -28.322 where: short stacking energy: -27.442 Base-Backbone interact. energy: -0.183 local terms energy: -43.548616 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -8.987 flat angles C4'-P-C4' energy: -5.435 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -78.191294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.191294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.191294 (E_RNA) where: Base-Base interactions energy: -24.272 where: short stacking energy: -24.105 Base-Backbone interact. energy: -0.041 local terms energy: -53.878127 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -9.807 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -194.999339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.999339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.999339 (E_RNA) where: Base-Base interactions energy: -135.308 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.222 local terms energy: -59.470109 where: bonds (distance) C4'-P energy: -7.955 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -211.602648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.602648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.602648 (E_RNA) where: Base-Base interactions energy: -146.385 where: short stacking energy: -49.333 Base-Backbone interact. energy: -0.511 local terms energy: -64.706993 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -183.961391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.961391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.961391 (E_RNA) where: Base-Base interactions energy: -127.178 where: short stacking energy: -51.838 Base-Backbone interact. energy: -0.052 local terms energy: -56.730863 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -10.493 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -180.024700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.024700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.024700 (E_RNA) where: Base-Base interactions energy: -110.744 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.006 local terms energy: -69.274590 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -107.331519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.331519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.331519 (E_RNA) where: Base-Base interactions energy: -48.587 where: short stacking energy: -39.333 Base-Backbone interact. energy: -0.969 local terms energy: -57.775425 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -88.115439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.115439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.115439 (E_RNA) where: Base-Base interactions energy: -33.065 where: short stacking energy: -27.390 Base-Backbone interact. energy: -0.015 local terms energy: -55.036005 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -88.363705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.363705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.363705 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -40.626 Base-Backbone interact. energy: -0.163 local terms energy: -47.574849 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -3.758 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -90.857536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.857536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.857536 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -20.785 Base-Backbone interact. energy: -0.099 local terms energy: -53.259746 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -77.436484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.436484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.436484 (E_RNA) where: Base-Base interactions energy: -33.640 where: short stacking energy: -29.490 Base-Backbone interact. energy: 1.177 local terms energy: -44.973612 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: 1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -74.814083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.814083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.814083 (E_RNA) where: Base-Base interactions energy: -23.554 where: short stacking energy: -23.554 Base-Backbone interact. energy: -0.170 local terms energy: -51.090500 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -199.472408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.472408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.472408 (E_RNA) where: Base-Base interactions energy: -129.896 where: short stacking energy: -45.151 Base-Backbone interact. energy: -0.767 local terms energy: -68.809871 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -193.316801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.316801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.316801 (E_RNA) where: Base-Base interactions energy: -128.019 where: short stacking energy: -44.381 Base-Backbone interact. energy: -0.838 local terms energy: -64.459856 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -206.675238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.675238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.675238 (E_RNA) where: Base-Base interactions energy: -144.572 where: short stacking energy: -44.231 Base-Backbone interact. energy: -0.408 local terms energy: -61.695582 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -186.528683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.528683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.528683 (E_RNA) where: Base-Base interactions energy: -116.863 where: short stacking energy: -55.492 Base-Backbone interact. energy: -0.299 local terms energy: -69.366592 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -91.295540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.295540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.295540 (E_RNA) where: Base-Base interactions energy: -41.222 where: short stacking energy: -25.564 Base-Backbone interact. energy: -0.256 local terms energy: -49.817976 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -4.066 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -99.331313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.331313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.331313 (E_RNA) where: Base-Base interactions energy: -43.466 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.006 local terms energy: -55.858657 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -1.282 tors. eta vs tors. theta energy: -9.164 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: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -88.739763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.739763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.739763 (E_RNA) where: Base-Base interactions energy: -33.579 where: short stacking energy: -33.443 Base-Backbone interact. energy: -0.230 local terms energy: -54.931235 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -4.504 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -76.451293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.451293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.451293 (E_RNA) where: Base-Base interactions energy: -22.187 where: short stacking energy: -20.880 Base-Backbone interact. energy: 0.009 local terms energy: -54.273218 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -80.045488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.045488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.045488 (E_RNA) where: Base-Base interactions energy: -34.352 where: short stacking energy: -29.557 Base-Backbone interact. energy: -0.074 local terms energy: -45.618910 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -71.286191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.286191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.286191 (E_RNA) where: Base-Base interactions energy: -25.827 where: short stacking energy: -10.348 Base-Backbone interact. energy: 1.312 local terms energy: -46.771694 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -206.840990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.840990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.840990 (E_RNA) where: Base-Base interactions energy: -135.964 where: short stacking energy: -57.990 Base-Backbone interact. energy: 0.787 local terms energy: -71.664280 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -203.902217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.902217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.902217 (E_RNA) where: Base-Base interactions energy: -129.804 where: short stacking energy: -53.065 Base-Backbone interact. energy: -0.485 local terms energy: -73.613131 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -15.079 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: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -193.215749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.215749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.215749 (E_RNA) where: Base-Base interactions energy: -120.833 where: short stacking energy: -54.978 Base-Backbone interact. energy: -0.421 local terms energy: -71.961610 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -176.351022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.351022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.351022 (E_RNA) where: Base-Base interactions energy: -110.852 where: short stacking energy: -50.132 Base-Backbone interact. energy: -0.534 local terms energy: -64.964747 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -92.981835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.981835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.981835 (E_RNA) where: Base-Base interactions energy: -43.977 where: short stacking energy: -27.168 Base-Backbone interact. energy: 0.769 local terms energy: -49.774037 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -6.396 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -4.669 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: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -116.736565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.736565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.736565 (E_RNA) where: Base-Base interactions energy: -63.069 where: short stacking energy: -26.337 Base-Backbone interact. energy: -0.062 local terms energy: -53.605070 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -85.462265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.462265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.462265 (E_RNA) where: Base-Base interactions energy: -29.426 where: short stacking energy: -23.081 Base-Backbone interact. energy: -0.115 local terms energy: -55.920741 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -80.110559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.110559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.110559 (E_RNA) where: Base-Base interactions energy: -28.278 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.106 local terms energy: -51.726923 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -72.666869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.666869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.666869 (E_RNA) where: Base-Base interactions energy: -21.430 where: short stacking energy: -16.932 Base-Backbone interact. energy: -0.163 local terms energy: -51.073455 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -75.945221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.945221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.945221 (E_RNA) where: Base-Base interactions energy: -33.665 where: short stacking energy: -26.380 Base-Backbone interact. energy: -0.072 local terms energy: -42.209010 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -5.504 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -208.199502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.199502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.199502 (E_RNA) where: Base-Base interactions energy: -135.739 where: short stacking energy: -59.179 Base-Backbone interact. energy: -0.010 local terms energy: -72.450099 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -18.858 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: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -207.855821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.855821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.855821 (E_RNA) where: Base-Base interactions energy: -132.430 where: short stacking energy: -65.672 Base-Backbone interact. energy: -0.857 local terms energy: -74.568995 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -8.631 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -196.541112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.541112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.541112 (E_RNA) where: Base-Base interactions energy: -126.002 where: short stacking energy: -44.504 Base-Backbone interact. energy: -0.130 local terms energy: -70.408947 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -15.798 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -194.990533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.990533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.990533 (E_RNA) where: Base-Base interactions energy: -119.816 where: short stacking energy: -60.337 Base-Backbone interact. energy: -0.108 local terms energy: -75.066298 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -102.640418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.640418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.640418 (E_RNA) where: Base-Base interactions energy: -50.483 where: short stacking energy: -33.220 Base-Backbone interact. energy: -0.054 local terms energy: -52.103282 where: bonds (distance) C4'-P energy: -7.305 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -93.497616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.497616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.497616 (E_RNA) where: Base-Base interactions energy: -41.146 where: short stacking energy: -26.126 Base-Backbone interact. energy: -0.333 local terms energy: -52.017889 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -8.382 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: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -85.445889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.445889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.445889 (E_RNA) where: Base-Base interactions energy: -38.105 where: short stacking energy: -21.792 Base-Backbone interact. energy: 0.000 local terms energy: -47.341236 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -9.473 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -72.350519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.350519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.350519 (E_RNA) where: Base-Base interactions energy: -29.920 where: short stacking energy: -24.667 Base-Backbone interact. energy: 0.053 local terms energy: -42.483211 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: 2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -73.342725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.342725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.342725 (E_RNA) where: Base-Base interactions energy: -24.446 where: short stacking energy: -24.446 Base-Backbone interact. energy: -0.072 local terms energy: -48.824413 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: 0.834 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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -76.439192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.439192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.439192 (E_RNA) where: Base-Base interactions energy: -25.690 where: short stacking energy: -16.065 Base-Backbone interact. energy: -0.153 local terms energy: -50.595751 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -10.102 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -204.559989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.559989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.559989 (E_RNA) where: Base-Base interactions energy: -137.773 where: short stacking energy: -62.491 Base-Backbone interact. energy: -0.012 local terms energy: -66.774368 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -204.381034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.381034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.381034 (E_RNA) where: Base-Base interactions energy: -125.411 where: short stacking energy: -63.073 Base-Backbone interact. energy: -0.004 local terms energy: -78.966502 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -19.526 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -200.429875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.429875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.429875 (E_RNA) where: Base-Base interactions energy: -128.341 where: short stacking energy: -64.134 Base-Backbone interact. energy: -0.858 local terms energy: -71.230160 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -192.982056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.982056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.982056 (E_RNA) where: Base-Base interactions energy: -122.552 where: short stacking energy: -50.924 Base-Backbone interact. energy: -0.055 local terms energy: -70.374898 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -13.745 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: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -96.201995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.201995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.201995 (E_RNA) where: Base-Base interactions energy: -43.837 where: short stacking energy: -36.929 Base-Backbone interact. energy: -0.004 local terms energy: -52.361387 where: bonds (distance) C4'-P energy: -8.117 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -86.207547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.207547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.207547 (E_RNA) where: Base-Base interactions energy: -41.414 where: short stacking energy: -21.881 Base-Backbone interact. energy: 1.443 local terms energy: -46.237395 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -6.026 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: 206 Temperature: 1.200000 Total energy: -76.845387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.845387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.845387 (E_RNA) where: Base-Base interactions energy: -33.727 where: short stacking energy: -10.229 Base-Backbone interact. energy: 2.605 local terms energy: -45.723391 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -10.235 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: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -86.547710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.547710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.547710 (E_RNA) where: Base-Base interactions energy: -32.476 where: short stacking energy: -31.202 Base-Backbone interact. energy: 0.270 local terms energy: -54.341884 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -10.401 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -2.468 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: 206 Temperature: 1.300000 Total energy: -73.217208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.217208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.217208 (E_RNA) where: Base-Base interactions energy: -26.397 where: short stacking energy: -16.728 Base-Backbone interact. energy: -0.258 local terms energy: -46.562376 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: 3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -76.941414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.941414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.941414 (E_RNA) where: Base-Base interactions energy: -28.370 where: short stacking energy: -17.225 Base-Backbone interact. energy: -1.417 local terms energy: -47.154857 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -6.144 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: 207 Temperature: 0.900000 Total energy: -215.259188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.259188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.259188 (E_RNA) where: Base-Base interactions energy: -146.329 where: short stacking energy: -51.118 Base-Backbone interact. energy: -0.745 local terms energy: -68.184393 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -210.549274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.549274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.549274 (E_RNA) where: Base-Base interactions energy: -136.136 where: short stacking energy: -59.424 Base-Backbone interact. energy: -0.319 local terms energy: -74.093611 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -203.950905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.950905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.950905 (E_RNA) where: Base-Base interactions energy: -125.855 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.008 local terms energy: -78.088114 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -193.181706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.181706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.181706 (E_RNA) where: Base-Base interactions energy: -123.873 where: short stacking energy: -53.532 Base-Backbone interact. energy: -1.083 local terms energy: -68.225889 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -102.955177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.955177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.955177 (E_RNA) where: Base-Base interactions energy: -39.144 where: short stacking energy: -29.165 Base-Backbone interact. energy: -0.050 local terms energy: -63.761714 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -95.021506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.021506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.021506 (E_RNA) where: Base-Base interactions energy: -46.448 where: short stacking energy: -29.405 Base-Backbone interact. energy: 1.045 local terms energy: -49.617591 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -86.047041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.047041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.047041 (E_RNA) where: Base-Base interactions energy: -31.559 where: short stacking energy: -17.735 Base-Backbone interact. energy: -0.999 local terms energy: -53.488715 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -12.096 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -79.841624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.841624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.841624 (E_RNA) where: Base-Base interactions energy: -26.691 where: short stacking energy: -26.691 Base-Backbone interact. energy: -0.337 local terms energy: -52.813175 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -74.414260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.414260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.414260 (E_RNA) where: Base-Base interactions energy: -24.495 where: short stacking energy: -24.495 Base-Backbone interact. energy: -0.248 local terms energy: -49.670664 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -63.322652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.322652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.322652 (E_RNA) where: Base-Base interactions energy: -25.293 where: short stacking energy: -19.940 Base-Backbone interact. energy: -0.297 local terms energy: -37.732455 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -9.490 flat angles P-C4'-P energy: -3.305 tors. eta vs tors. theta energy: 2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -212.468967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.468967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.468967 (E_RNA) where: Base-Base interactions energy: -142.258 where: short stacking energy: -61.239 Base-Backbone interact. energy: -0.343 local terms energy: -69.867456 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -213.706614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.706614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.706614 (E_RNA) where: Base-Base interactions energy: -141.983 where: short stacking energy: -56.102 Base-Backbone interact. energy: -0.029 local terms energy: -71.694330 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -202.925320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.925320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.925320 (E_RNA) where: Base-Base interactions energy: -135.037 where: short stacking energy: -55.293 Base-Backbone interact. energy: 0.039 local terms energy: -67.927628 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -13.267 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: 208 Temperature: 1.050000 Total energy: -188.021046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.021046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.021046 (E_RNA) where: Base-Base interactions energy: -116.647 where: short stacking energy: -54.091 Base-Backbone interact. energy: -0.002 local terms energy: -71.372128 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -96.513969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.513969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.513969 (E_RNA) where: Base-Base interactions energy: -44.326 where: short stacking energy: -36.587 Base-Backbone interact. energy: -0.104 local terms energy: -52.083655 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -82.521659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.521659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.521659 (E_RNA) where: Base-Base interactions energy: -43.877 where: short stacking energy: -31.104 Base-Backbone interact. energy: -0.307 local terms energy: -38.337389 where: bonds (distance) C4'-P energy: -6.327 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -4.644 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -96.869704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.869704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.869704 (E_RNA) where: Base-Base interactions energy: -36.707 where: short stacking energy: -25.310 Base-Backbone interact. energy: -0.173 local terms energy: -59.989693 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -9.008 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: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -82.618043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.618043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.618043 (E_RNA) where: Base-Base interactions energy: -34.070 where: short stacking energy: -29.397 Base-Backbone interact. energy: -0.364 local terms energy: -48.184279 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -2.389 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -83.290939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.290939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.290939 (E_RNA) where: Base-Base interactions energy: -33.572 where: short stacking energy: -21.295 Base-Backbone interact. energy: -0.171 local terms energy: -49.547632 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -6.525 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -72.643173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.643173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.643173 (E_RNA) where: Base-Base interactions energy: -25.122 where: short stacking energy: -22.367 Base-Backbone interact. energy: -0.125 local terms energy: -47.395312 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -208.153925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.153925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.153925 (E_RNA) where: Base-Base interactions energy: -139.048 where: short stacking energy: -57.412 Base-Backbone interact. energy: -0.792 local terms energy: -68.313976 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -208.058410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.058410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.058410 (E_RNA) where: Base-Base interactions energy: -135.271 where: short stacking energy: -56.341 Base-Backbone interact. energy: 0.740 local terms energy: -73.527354 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -14.372 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -204.031857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.031857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.031857 (E_RNA) where: Base-Base interactions energy: -133.196 where: short stacking energy: -54.082 Base-Backbone interact. energy: -1.335 local terms energy: -69.500898 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -188.721343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.721343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.721343 (E_RNA) where: Base-Base interactions energy: -109.958 where: short stacking energy: -53.807 Base-Backbone interact. energy: -0.002 local terms energy: -78.760585 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -18.944 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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -99.471185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.471185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.471185 (E_RNA) where: Base-Base interactions energy: -41.839 where: short stacking energy: -26.640 Base-Backbone interact. energy: -0.209 local terms energy: -57.422808 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -115.025529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.025529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.025529 (E_RNA) where: Base-Base interactions energy: -54.511 where: short stacking energy: -33.080 Base-Backbone interact. energy: -0.676 local terms energy: -59.839219 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -95.395592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.395592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.395592 (E_RNA) where: Base-Base interactions energy: -30.144 where: short stacking energy: -30.144 Base-Backbone interact. energy: -0.009 local terms energy: -65.242103 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -76.570388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.570388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.570388 (E_RNA) where: Base-Base interactions energy: -28.624 where: short stacking energy: -27.017 Base-Backbone interact. energy: 0.445 local terms energy: -48.390741 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -5.746 flat angles P-C4'-P energy: -6.901 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -81.900102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.900102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.900102 (E_RNA) where: Base-Base interactions energy: -37.508 where: short stacking energy: -25.963 Base-Backbone interact. energy: -0.111 local terms energy: -44.280615 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -73.328695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.328695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.328695 (E_RNA) where: Base-Base interactions energy: -28.735 where: short stacking energy: -17.208 Base-Backbone interact. energy: -0.001 local terms energy: -44.593378 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -6.459 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: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -210.486398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.486398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.486398 (E_RNA) where: Base-Base interactions energy: -142.251 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.500 local terms energy: -67.734659 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -15.475 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -196.299001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.299001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.299001 (E_RNA) where: Base-Base interactions energy: -127.493 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.004 local terms energy: -68.801876 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -17.248 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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -194.876168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.876168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.876168 (E_RNA) where: Base-Base interactions energy: -131.826 where: short stacking energy: -52.072 Base-Backbone interact. energy: -0.074 local terms energy: -62.975559 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -14.899 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -176.891348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.891348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.891348 (E_RNA) where: Base-Base interactions energy: -115.453 where: short stacking energy: -48.879 Base-Backbone interact. energy: -0.046 local terms energy: -61.391981 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -86.527541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.527541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.527541 (E_RNA) where: Base-Base interactions energy: -26.247 where: short stacking energy: -23.697 Base-Backbone interact. energy: -0.061 local terms energy: -60.218764 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -3.065 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -125.056591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.056591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.056591 (E_RNA) where: Base-Base interactions energy: -75.615 where: short stacking energy: -33.220 Base-Backbone interact. energy: -0.030 local terms energy: -49.411805 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -7.786 flat angles P-C4'-P energy: -1.092 tors. eta vs tors. theta energy: -14.366 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: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -85.123329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.123329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.123329 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -21.505 Base-Backbone interact. energy: 0.403 local terms energy: -50.704728 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -3.188 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -81.020815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.020815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.020815 (E_RNA) where: Base-Base interactions energy: -38.814 where: short stacking energy: -31.876 Base-Backbone interact. energy: -0.153 local terms energy: -42.053400 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -9.415 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -73.135923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.135923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.135923 (E_RNA) where: Base-Base interactions energy: -15.716 where: short stacking energy: -15.716 Base-Backbone interact. energy: -0.621 local terms energy: -56.798951 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -2.174 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -76.139273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.139273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.139273 (E_RNA) where: Base-Base interactions energy: -27.799 where: short stacking energy: -17.995 Base-Backbone interact. energy: -0.219 local terms energy: -48.120492 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -208.461769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.461769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.461769 (E_RNA) where: Base-Base interactions energy: -134.520 where: short stacking energy: -56.380 Base-Backbone interact. energy: -0.116 local terms energy: -73.825910 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -200.990407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.990407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.990407 (E_RNA) where: Base-Base interactions energy: -132.691 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.272 local terms energy: -68.026798 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -195.230014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.230014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.230014 (E_RNA) where: Base-Base interactions energy: -126.380 where: short stacking energy: -55.526 Base-Backbone interact. energy: -0.008 local terms energy: -68.841467 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -14.431 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -166.713649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.713649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.713649 (E_RNA) where: Base-Base interactions energy: -111.811 where: short stacking energy: -53.108 Base-Backbone interact. energy: -0.298 local terms energy: -54.604706 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -11.701 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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -98.743765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.743765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.743765 (E_RNA) where: Base-Base interactions energy: -42.118 where: short stacking energy: -41.623 Base-Backbone interact. energy: -0.118 local terms energy: -56.508300 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -146.301661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.301661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.301661 (E_RNA) where: Base-Base interactions energy: -87.775 where: short stacking energy: -43.613 Base-Backbone interact. energy: -0.140 local terms energy: -58.386715 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -14.256 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: 211 Temperature: 1.200000 Total energy: -129.717186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.717186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.717186 (E_RNA) where: Base-Base interactions energy: -88.070 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.258 local terms energy: -41.388932 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -81.255956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.255956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.255956 (E_RNA) where: Base-Base interactions energy: -23.734 where: short stacking energy: -24.334 Base-Backbone interact. energy: -0.151 local terms energy: -57.371125 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -72.122448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.122448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.122448 (E_RNA) where: Base-Base interactions energy: -27.764 where: short stacking energy: -27.764 Base-Backbone interact. energy: 0.563 local terms energy: -44.921080 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -70.782487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.782487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.782487 (E_RNA) where: Base-Base interactions energy: -23.891 where: short stacking energy: -23.891 Base-Backbone interact. energy: 0.988 local terms energy: -47.878675 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -2.008 tors. eta vs tors. theta energy: -2.637 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -217.541124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.541124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.541124 (E_RNA) where: Base-Base interactions energy: -141.411 where: short stacking energy: -58.632 Base-Backbone interact. energy: -0.740 local terms energy: -75.390145 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -14.995 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -194.365686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.365686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.365686 (E_RNA) where: Base-Base interactions energy: -122.961 where: short stacking energy: -62.460 Base-Backbone interact. energy: -0.014 local terms energy: -71.390883 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -193.395576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.395576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.395576 (E_RNA) where: Base-Base interactions energy: -119.470 where: short stacking energy: -53.014 Base-Backbone interact. energy: -0.001 local terms energy: -73.924566 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -194.394705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.394705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.394705 (E_RNA) where: Base-Base interactions energy: -134.278 where: short stacking energy: -47.926 Base-Backbone interact. energy: -0.139 local terms energy: -59.977814 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -139.767764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.767764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.767764 (E_RNA) where: Base-Base interactions energy: -71.580 where: short stacking energy: -41.154 Base-Backbone interact. energy: -1.250 local terms energy: -66.937258 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -6.946 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: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -93.731521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.731521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.731521 (E_RNA) where: Base-Base interactions energy: -40.892 where: short stacking energy: -23.922 Base-Backbone interact. energy: 1.318 local terms energy: -54.157276 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -8.450 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: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -158.150955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.150955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.150955 (E_RNA) where: Base-Base interactions energy: -95.778 where: short stacking energy: -52.757 Base-Backbone interact. energy: -0.185 local terms energy: -62.187868 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -81.652636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.652636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.652636 (E_RNA) where: Base-Base interactions energy: -31.645 where: short stacking energy: -23.660 Base-Backbone interact. energy: 0.176 local terms energy: -50.183573 where: bonds (distance) C4'-P energy: -9.077 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -9.634 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -81.368804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.368804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.368804 (E_RNA) where: Base-Base interactions energy: -26.637 where: short stacking energy: -23.639 Base-Backbone interact. energy: -0.080 local terms energy: -54.651466 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -7.617 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -73.646954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.646954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.646954 (E_RNA) where: Base-Base interactions energy: -14.665 where: short stacking energy: -14.665 Base-Backbone interact. energy: -0.099 local terms energy: -58.883353 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -215.738863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.738863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.738863 (E_RNA) where: Base-Base interactions energy: -144.190 where: short stacking energy: -53.613 Base-Backbone interact. energy: -0.626 local terms energy: -70.923523 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -196.839477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.839477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.839477 (E_RNA) where: Base-Base interactions energy: -120.563 where: short stacking energy: -58.913 Base-Backbone interact. energy: -0.042 local terms energy: -76.234626 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -179.894239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.894239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.894239 (E_RNA) where: Base-Base interactions energy: -115.289 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.007 local terms energy: -64.598391 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -16.421 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: 213 Temperature: 1.050000 Total energy: -178.998640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.998640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.998640 (E_RNA) where: Base-Base interactions energy: -120.828 where: short stacking energy: -39.219 Base-Backbone interact. energy: -0.166 local terms energy: -58.004671 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -148.398566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.398566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.398566 (E_RNA) where: Base-Base interactions energy: -91.502 where: short stacking energy: -40.007 Base-Backbone interact. energy: -0.297 local terms energy: -56.599960 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -156.506094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.506094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.506094 (E_RNA) where: Base-Base interactions energy: -103.739 where: short stacking energy: -37.782 Base-Backbone interact. energy: -0.173 local terms energy: -52.594065 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -80.340005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.340005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.340005 (E_RNA) where: Base-Base interactions energy: -20.526 where: short stacking energy: -20.526 Base-Backbone interact. energy: -0.287 local terms energy: -59.527195 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -78.887473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.887473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.887473 (E_RNA) where: Base-Base interactions energy: -24.165 where: short stacking energy: -24.165 Base-Backbone interact. energy: -0.194 local terms energy: -54.528552 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -72.439461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.439461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.439461 (E_RNA) where: Base-Base interactions energy: -27.136 where: short stacking energy: -19.943 Base-Backbone interact. energy: -0.228 local terms energy: -45.075887 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -6.639 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: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -72.981892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.981892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.981892 (E_RNA) where: Base-Base interactions energy: -29.981 where: short stacking energy: -21.200 Base-Backbone interact. energy: -0.599 local terms energy: -42.402595 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -207.365838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.365838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.365838 (E_RNA) where: Base-Base interactions energy: -127.390 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.623 local terms energy: -79.352346 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -212.980766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.980766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.980766 (E_RNA) where: Base-Base interactions energy: -146.479 where: short stacking energy: -47.334 Base-Backbone interact. energy: -0.678 local terms energy: -65.824500 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -193.850374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.850374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.850374 (E_RNA) where: Base-Base interactions energy: -120.863 where: short stacking energy: -55.505 Base-Backbone interact. energy: -0.197 local terms energy: -72.790485 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -175.558602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.558602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.558602 (E_RNA) where: Base-Base interactions energy: -104.176 where: short stacking energy: -43.219 Base-Backbone interact. energy: -0.097 local terms energy: -71.285680 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -154.793044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.793044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.793044 (E_RNA) where: Base-Base interactions energy: -90.336 where: short stacking energy: -47.029 Base-Backbone interact. energy: -0.214 local terms energy: -64.242765 where: bonds (distance) C4'-P energy: -7.484 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -14.784 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -149.281248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.281248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.281248 (E_RNA) where: Base-Base interactions energy: -82.405 where: short stacking energy: -40.851 Base-Backbone interact. energy: -0.121 local terms energy: -66.754841 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -11.740 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -82.763218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.763218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.763218 (E_RNA) where: Base-Base interactions energy: -36.227 where: short stacking energy: -32.313 Base-Backbone interact. energy: 1.021 local terms energy: -47.557455 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -80.576873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.576873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.576873 (E_RNA) where: Base-Base interactions energy: -32.669 where: short stacking energy: -13.612 Base-Backbone interact. energy: 0.796 local terms energy: -48.703817 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -77.246824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.246824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.246824 (E_RNA) where: Base-Base interactions energy: -24.948 where: short stacking energy: -24.948 Base-Backbone interact. energy: -0.007 local terms energy: -52.292054 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -6.293 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: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -70.011547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.011547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.011547 (E_RNA) where: Base-Base interactions energy: -22.903 where: short stacking energy: -22.903 Base-Backbone interact. energy: -0.073 local terms energy: -47.035551 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -6.155 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -7.357 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: 215 Temperature: 0.900000 Total energy: -205.824555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.824555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.824555 (E_RNA) where: Base-Base interactions energy: -135.018 where: short stacking energy: -54.461 Base-Backbone interact. energy: -0.117 local terms energy: -70.689114 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -204.289016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.289016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.289016 (E_RNA) where: Base-Base interactions energy: -124.531 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.000 local terms energy: -79.757365 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -208.954005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.954005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.954005 (E_RNA) where: Base-Base interactions energy: -138.461 where: short stacking energy: -47.886 Base-Backbone interact. energy: -0.286 local terms energy: -70.207860 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -171.064244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.064244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.064244 (E_RNA) where: Base-Base interactions energy: -104.806 where: short stacking energy: -54.036 Base-Backbone interact. energy: -0.146 local terms energy: -66.112662 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -163.380792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.380792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.380792 (E_RNA) where: Base-Base interactions energy: -99.834 where: short stacking energy: -44.306 Base-Backbone interact. energy: -0.681 local terms energy: -62.865366 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -12.789 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -189.583699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.583699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.583699 (E_RNA) where: Base-Base interactions energy: -122.043 where: short stacking energy: -54.329 Base-Backbone interact. energy: -0.539 local terms energy: -67.001605 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -91.059035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.059035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.059035 (E_RNA) where: Base-Base interactions energy: -33.471 where: short stacking energy: -30.583 Base-Backbone interact. energy: -1.169 local terms energy: -56.418692 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -9.816 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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -91.893963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.893963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.893963 (E_RNA) where: Base-Base interactions energy: -32.711 where: short stacking energy: -30.763 Base-Backbone interact. energy: -0.033 local terms energy: -59.149883 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -80.834113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.834113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.834113 (E_RNA) where: Base-Base interactions energy: -27.232 where: short stacking energy: -24.373 Base-Backbone interact. energy: -0.007 local terms energy: -53.594586 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -69.469677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.469677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.469677 (E_RNA) where: Base-Base interactions energy: -27.203 where: short stacking energy: -27.203 Base-Backbone interact. energy: -0.182 local terms energy: -42.084052 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -204.523739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.523739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.523739 (E_RNA) where: Base-Base interactions energy: -131.540 where: short stacking energy: -56.188 Base-Backbone interact. energy: 0.848 local terms energy: -73.831271 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -200.667333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.667333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.667333 (E_RNA) where: Base-Base interactions energy: -129.556 where: short stacking energy: -53.169 Base-Backbone interact. energy: -0.368 local terms energy: -70.743718 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -195.737666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.737666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.737666 (E_RNA) where: Base-Base interactions energy: -124.289 where: short stacking energy: -58.296 Base-Backbone interact. energy: -0.002 local terms energy: -71.446782 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -190.084341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.084341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.084341 (E_RNA) where: Base-Base interactions energy: -122.964 where: short stacking energy: -49.313 Base-Backbone interact. energy: -0.244 local terms energy: -66.876343 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -164.130318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.130318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.130318 (E_RNA) where: Base-Base interactions energy: -109.557 where: short stacking energy: -42.177 Base-Backbone interact. energy: -0.812 local terms energy: -53.761433 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -9.277 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -185.834098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.834098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.834098 (E_RNA) where: Base-Base interactions energy: -121.969 where: short stacking energy: -57.529 Base-Backbone interact. energy: 0.193 local terms energy: -64.057626 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -14.752 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -94.582132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.582132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.582132 (E_RNA) where: Base-Base interactions energy: -49.377 where: short stacking energy: -29.492 Base-Backbone interact. energy: -0.149 local terms energy: -45.055936 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -9.354 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -77.076923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.076923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.076923 (E_RNA) where: Base-Base interactions energy: -22.455 where: short stacking energy: -22.455 Base-Backbone interact. energy: -0.010 local terms energy: -54.612690 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -10.494 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -71.931254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.931254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.931254 (E_RNA) where: Base-Base interactions energy: -29.052 where: short stacking energy: -13.404 Base-Backbone interact. energy: -0.309 local terms energy: -42.570415 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: 2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -76.045645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.045645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.045645 (E_RNA) where: Base-Base interactions energy: -32.774 where: short stacking energy: -19.106 Base-Backbone interact. energy: -0.275 local terms energy: -42.996660 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -9.101 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -211.376591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.376591 (E_RNA) where: Base-Base interactions energy: -131.904 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.477 local terms energy: -78.995469 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -20.146 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -199.176102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.176102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.176102 (E_RNA) where: Base-Base interactions energy: -127.851 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.005 local terms energy: -71.320162 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -14.070 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: 217 Temperature: 1.000000 Total energy: -206.710834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.710834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.710834 (E_RNA) where: Base-Base interactions energy: -134.518 where: short stacking energy: -48.196 Base-Backbone interact. energy: -0.956 local terms energy: -71.236453 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -14.950 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: 217 Temperature: 1.050000 Total energy: -189.453453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.453453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.453453 (E_RNA) where: Base-Base interactions energy: -130.428 where: short stacking energy: -46.606 Base-Backbone interact. energy: -1.285 local terms energy: -57.740921 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -12.770 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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -158.201626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.201626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.201626 (E_RNA) where: Base-Base interactions energy: -91.847 where: short stacking energy: -44.418 Base-Backbone interact. energy: -0.343 local terms energy: -66.011653 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -13.921 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -166.004150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.004150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.004150 (E_RNA) where: Base-Base interactions energy: -109.360 where: short stacking energy: -39.196 Base-Backbone interact. energy: -0.167 local terms energy: -56.477391 where: bonds (distance) C4'-P energy: -10.307 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -10.322 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -87.347813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.347813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.347813 (E_RNA) where: Base-Base interactions energy: -37.267 where: short stacking energy: -30.251 Base-Backbone interact. energy: -0.043 local terms energy: -50.038157 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -2.372 tors. eta vs tors. theta energy: -5.356 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -85.733238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.733238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.733238 (E_RNA) where: Base-Base interactions energy: -28.026 where: short stacking energy: -19.447 Base-Backbone interact. energy: -0.018 local terms energy: -57.689089 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -4.871 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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -77.098099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.098099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.098099 (E_RNA) where: Base-Base interactions energy: -29.717 where: short stacking energy: -18.339 Base-Backbone interact. energy: -0.093 local terms energy: -47.287406 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -7.630 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -74.999697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.999697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.999697 (E_RNA) where: Base-Base interactions energy: -23.030 where: short stacking energy: -16.932 Base-Backbone interact. energy: -0.184 local terms energy: -51.785170 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -5.563 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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -209.208672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.208672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.208672 (E_RNA) where: Base-Base interactions energy: -130.792 where: short stacking energy: -67.783 Base-Backbone interact. energy: -0.012 local terms energy: -78.405063 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -199.441042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.441042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.441042 (E_RNA) where: Base-Base interactions energy: -124.050 where: short stacking energy: -62.500 Base-Backbone interact. energy: -1.257 local terms energy: -74.134138 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -185.440889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.440889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.440889 (E_RNA) where: Base-Base interactions energy: -120.517 where: short stacking energy: -49.309 Base-Backbone interact. energy: -0.701 local terms energy: -64.223744 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -190.510224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.510224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.510224 (E_RNA) where: Base-Base interactions energy: -117.701 where: short stacking energy: -42.898 Base-Backbone interact. energy: -0.035 local terms energy: -72.773722 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -159.130851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.130851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.130851 (E_RNA) where: Base-Base interactions energy: -97.415 where: short stacking energy: -39.386 Base-Backbone interact. energy: -0.182 local terms energy: -61.533479 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -178.679608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.679608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.679608 (E_RNA) where: Base-Base interactions energy: -105.292 where: short stacking energy: -54.433 Base-Backbone interact. energy: -0.014 local terms energy: -73.373721 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -19.885 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -81.002061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.002061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.002061 (E_RNA) where: Base-Base interactions energy: -33.103 where: short stacking energy: -33.103 Base-Backbone interact. energy: -0.085 local terms energy: -47.814613 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -4.807 flat angles P-C4'-P energy: -7.734 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: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -83.367792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.367792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.367792 (E_RNA) where: Base-Base interactions energy: -34.452 where: short stacking energy: -34.452 Base-Backbone interact. energy: -0.356 local terms energy: -48.559784 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -78.640443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.640443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.640443 (E_RNA) where: Base-Base interactions energy: -31.468 where: short stacking energy: -21.614 Base-Backbone interact. energy: -0.089 local terms energy: -47.083513 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -2.969 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -106.385966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.385966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.385966 (E_RNA) where: Base-Base interactions energy: -61.096 where: short stacking energy: -24.291 Base-Backbone interact. energy: -0.727 local terms energy: -44.562377 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -214.056142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.056142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.056142 (E_RNA) where: Base-Base interactions energy: -134.418 where: short stacking energy: -66.977 Base-Backbone interact. energy: 0.731 local terms energy: -80.368860 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -201.779417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.779417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.779417 (E_RNA) where: Base-Base interactions energy: -129.667 where: short stacking energy: -61.357 Base-Backbone interact. energy: -0.005 local terms energy: -72.107412 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -194.629094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.629094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.629094 (E_RNA) where: Base-Base interactions energy: -133.464 where: short stacking energy: -55.614 Base-Backbone interact. energy: -0.251 local terms energy: -60.914501 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -186.601280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.601280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.601280 (E_RNA) where: Base-Base interactions energy: -115.080 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.158 local terms energy: -71.363636 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -178.952333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.952333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.952333 (E_RNA) where: Base-Base interactions energy: -115.370 where: short stacking energy: -46.320 Base-Backbone interact. energy: -0.474 local terms energy: -63.108928 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -170.405753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.405753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.405753 (E_RNA) where: Base-Base interactions energy: -111.057 where: short stacking energy: -40.638 Base-Backbone interact. energy: -0.134 local terms energy: -59.214668 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -9.517 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -9.805 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: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -112.028643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.028643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.028643 (E_RNA) where: Base-Base interactions energy: -63.685 where: short stacking energy: -28.210 Base-Backbone interact. energy: -0.420 local terms energy: -47.923229 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -11.780 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -91.169230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.169230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.169230 (E_RNA) where: Base-Base interactions energy: -37.593 where: short stacking energy: -19.898 Base-Backbone interact. energy: -0.100 local terms energy: -53.476558 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -80.195145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.195145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.195145 (E_RNA) where: Base-Base interactions energy: -35.666 where: short stacking energy: -32.100 Base-Backbone interact. energy: -0.307 local terms energy: -44.222702 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -9.859 flat angles C4'-P-C4' energy: -10.210 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -69.440033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.440033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.440033 (E_RNA) where: Base-Base interactions energy: -24.884 where: short stacking energy: -19.400 Base-Backbone interact. energy: -0.168 local terms energy: -44.387392 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -208.187210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.187210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.187210 (E_RNA) where: Base-Base interactions energy: -130.269 where: short stacking energy: -64.319 Base-Backbone interact. energy: -0.013 local terms energy: -77.904694 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -8.407 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: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -200.020779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.020779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.020779 (E_RNA) where: Base-Base interactions energy: -128.808 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.037 local terms energy: -71.175691 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -175.633384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.633384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.633384 (E_RNA) where: Base-Base interactions energy: -116.473 where: short stacking energy: -35.675 Base-Backbone interact. energy: -1.104 local terms energy: -58.056048 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -181.735135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.735135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.735135 (E_RNA) where: Base-Base interactions energy: -111.701 where: short stacking energy: -42.457 Base-Backbone interact. energy: -0.609 local terms energy: -69.425417 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -181.240857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.240857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.240857 (E_RNA) where: Base-Base interactions energy: -111.582 where: short stacking energy: -53.076 Base-Backbone interact. energy: -0.108 local terms energy: -69.550437 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -161.769758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.769758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.769758 (E_RNA) where: Base-Base interactions energy: -104.585 where: short stacking energy: -43.442 Base-Backbone interact. energy: 0.102 local terms energy: -57.286301 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -96.719023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.719023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.719023 (E_RNA) where: Base-Base interactions energy: -37.912 where: short stacking energy: -31.223 Base-Backbone interact. energy: -0.467 local terms energy: -58.339578 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -10.201 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: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -88.074355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.074355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.074355 (E_RNA) where: Base-Base interactions energy: -46.625 where: short stacking energy: -26.147 Base-Backbone interact. energy: -0.317 local terms energy: -41.131568 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -5.081 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: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -77.182401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.182401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.182401 (E_RNA) where: Base-Base interactions energy: -31.725 where: short stacking energy: -17.794 Base-Backbone interact. energy: -0.135 local terms energy: -45.322201 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -8.259 flat angles P-C4'-P energy: -6.643 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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -72.173329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.173329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.173329 (E_RNA) where: Base-Base interactions energy: -28.241 where: short stacking energy: -16.460 Base-Backbone interact. energy: 0.189 local terms energy: -44.121855 where: bonds (distance) C4'-P energy: -9.677 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: 4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -214.818307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.818307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.818307 (E_RNA) where: Base-Base interactions energy: -137.444 where: short stacking energy: -71.109 Base-Backbone interact. energy: -0.204 local terms energy: -77.169537 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -211.620391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.620391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.620391 (E_RNA) where: Base-Base interactions energy: -145.707 where: short stacking energy: -63.913 Base-Backbone interact. energy: -0.705 local terms energy: -65.208268 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -165.602736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.602736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.602736 (E_RNA) where: Base-Base interactions energy: -104.910 where: short stacking energy: -38.543 Base-Backbone interact. energy: 0.487 local terms energy: -61.179666 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -174.966831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.966831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.966831 (E_RNA) where: Base-Base interactions energy: -105.671 where: short stacking energy: -42.268 Base-Backbone interact. energy: -0.072 local terms energy: -69.223611 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -179.330512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.330512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.330512 (E_RNA) where: Base-Base interactions energy: -115.412 where: short stacking energy: -49.420 Base-Backbone interact. energy: -0.079 local terms energy: -63.839001 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -12.350 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: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -149.468431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.468431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.468431 (E_RNA) where: Base-Base interactions energy: -92.830 where: short stacking energy: -35.941 Base-Backbone interact. energy: -0.982 local terms energy: -55.656365 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -95.385888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.385888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.385888 (E_RNA) where: Base-Base interactions energy: -43.399 where: short stacking energy: -23.743 Base-Backbone interact. energy: -0.139 local terms energy: -51.848077 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -86.656923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.656923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.656923 (E_RNA) where: Base-Base interactions energy: -37.400 where: short stacking energy: -27.375 Base-Backbone interact. energy: -0.407 local terms energy: -48.850142 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -7.292 flat angles P-C4'-P energy: -2.710 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -77.216966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.216966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.216966 (E_RNA) where: Base-Base interactions energy: -35.777 where: short stacking energy: -12.241 Base-Backbone interact. energy: -0.107 local terms energy: -41.333183 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: 4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -73.886414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.886414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.886414 (E_RNA) where: Base-Base interactions energy: -30.242 where: short stacking energy: -14.586 Base-Backbone interact. energy: -0.087 local terms energy: -43.557435 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -9.745 flat angles P-C4'-P energy: -8.529 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -216.452023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.452023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.452023 (E_RNA) where: Base-Base interactions energy: -143.698 where: short stacking energy: -61.988 Base-Backbone interact. energy: -1.079 local terms energy: -71.675251 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -197.382163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.382163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.382163 (E_RNA) where: Base-Base interactions energy: -123.192 where: short stacking energy: -54.665 Base-Backbone interact. energy: 1.828 local terms energy: -76.018186 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -197.027790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.027790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.027790 (E_RNA) where: Base-Base interactions energy: -128.905 where: short stacking energy: -49.411 Base-Backbone interact. energy: -2.018 local terms energy: -66.104757 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -187.661749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.661749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.661749 (E_RNA) where: Base-Base interactions energy: -131.861 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.330 local terms energy: -55.470189 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -2.551 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: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -165.515471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.515471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.515471 (E_RNA) where: Base-Base interactions energy: -100.216 where: short stacking energy: -37.369 Base-Backbone interact. energy: -0.122 local terms energy: -65.176745 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -163.142073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.142073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.142073 (E_RNA) where: Base-Base interactions energy: -95.620 where: short stacking energy: -47.176 Base-Backbone interact. energy: -0.031 local terms energy: -67.491443 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -88.947922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.947922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.947922 (E_RNA) where: Base-Base interactions energy: -39.132 where: short stacking energy: -29.479 Base-Backbone interact. energy: -0.056 local terms energy: -49.759773 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -4.066 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -90.139090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.139090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.139090 (E_RNA) where: Base-Base interactions energy: -37.522 where: short stacking energy: -25.693 Base-Backbone interact. energy: -0.536 local terms energy: -52.080844 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -86.878406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.878406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.878406 (E_RNA) where: Base-Base interactions energy: -47.118 where: short stacking energy: -31.230 Base-Backbone interact. energy: -0.111 local terms energy: -39.649711 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -8.022 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -8.930 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -98.981590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.981590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.981590 (E_RNA) where: Base-Base interactions energy: -42.330 where: short stacking energy: -26.737 Base-Backbone interact. energy: -0.523 local terms energy: -56.128800 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -4.840 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -198.828995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.828995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.828995 (E_RNA) where: Base-Base interactions energy: -124.613 where: short stacking energy: -56.979 Base-Backbone interact. energy: -0.007 local terms energy: -74.208811 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -5.856 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: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -217.737098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.737098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.737098 (E_RNA) where: Base-Base interactions energy: -145.974 where: short stacking energy: -58.085 Base-Backbone interact. energy: -0.464 local terms energy: -71.299288 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -187.621450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.621450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.621450 (E_RNA) where: Base-Base interactions energy: -113.818 where: short stacking energy: -51.307 Base-Backbone interact. energy: -0.581 local terms energy: -73.221910 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -17.298 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -165.561683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.561683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.561683 (E_RNA) where: Base-Base interactions energy: -106.236 where: short stacking energy: -40.135 Base-Backbone interact. energy: -0.940 local terms energy: -58.385659 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -191.964648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.964648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.964648 (E_RNA) where: Base-Base interactions energy: -119.236 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.001 local terms energy: -72.727919 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -18.652 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: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -146.942198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.942198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.942198 (E_RNA) where: Base-Base interactions energy: -89.237 where: short stacking energy: -44.551 Base-Backbone interact. energy: -0.895 local terms energy: -56.810721 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -86.838085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.838085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.838085 (E_RNA) where: Base-Base interactions energy: -40.997 where: short stacking energy: -24.026 Base-Backbone interact. energy: 2.642 local terms energy: -48.483778 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -10.261 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -92.497609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.497609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.497609 (E_RNA) where: Base-Base interactions energy: -44.487 where: short stacking energy: -26.623 Base-Backbone interact. energy: -0.525 local terms energy: -47.485380 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -71.483467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.483467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.483467 (E_RNA) where: Base-Base interactions energy: -18.978 where: short stacking energy: -18.978 Base-Backbone interact. energy: -0.138 local terms energy: -52.367118 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -90.589254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589254 (E_RNA) where: Base-Base interactions energy: -42.043 where: short stacking energy: -17.252 Base-Backbone interact. energy: -0.578 local terms energy: -47.968461 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -8.605 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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -208.768106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.768106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.768106 (E_RNA) where: Base-Base interactions energy: -142.729 where: short stacking energy: -51.989 Base-Backbone interact. energy: -0.730 local terms energy: -65.309069 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -198.696805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.696805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.696805 (E_RNA) where: Base-Base interactions energy: -125.286 where: short stacking energy: -59.493 Base-Backbone interact. energy: -0.867 local terms energy: -72.543501 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -187.656536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.656536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.656536 (E_RNA) where: Base-Base interactions energy: -113.906 where: short stacking energy: -49.032 Base-Backbone interact. energy: -0.004 local terms energy: -73.746311 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -16.263 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -178.179050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.179050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.179050 (E_RNA) where: Base-Base interactions energy: -109.512 where: short stacking energy: -53.104 Base-Backbone interact. energy: -0.141 local terms energy: -68.525458 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -13.345 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -171.798748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.798748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.798748 (E_RNA) where: Base-Base interactions energy: -107.648 where: short stacking energy: -46.667 Base-Backbone interact. energy: -0.868 local terms energy: -63.282837 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -175.210629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.210629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.210629 (E_RNA) where: Base-Base interactions energy: -110.349 where: short stacking energy: -46.325 Base-Backbone interact. energy: -0.363 local terms energy: -64.498014 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -92.837221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.837221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.837221 (E_RNA) where: Base-Base interactions energy: -32.234 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.129 local terms energy: -60.474248 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -6.653 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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -90.418871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.418871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.418871 (E_RNA) where: Base-Base interactions energy: -37.635 where: short stacking energy: -20.759 Base-Backbone interact. energy: -0.213 local terms energy: -52.570814 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -5.553 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: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -74.667323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.667323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.667323 (E_RNA) where: Base-Base interactions energy: -28.191 where: short stacking energy: -8.077 Base-Backbone interact. energy: -0.230 local terms energy: -46.246472 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -10.309 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: 0.333 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: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -70.684165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.684165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.684165 (E_RNA) where: Base-Base interactions energy: -22.704 where: short stacking energy: -22.704 Base-Backbone interact. energy: -0.093 local terms energy: -47.886607 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -9.246 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -8.465 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: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -204.769826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.769826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.769826 (E_RNA) where: Base-Base interactions energy: -131.432 where: short stacking energy: -53.270 Base-Backbone interact. energy: -0.373 local terms energy: -72.964565 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -191.440969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.440969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.440969 (E_RNA) where: Base-Base interactions energy: -122.249 where: short stacking energy: -53.105 Base-Backbone interact. energy: -0.702 local terms energy: -68.490167 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -200.687044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.687044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.687044 (E_RNA) where: Base-Base interactions energy: -130.413 where: short stacking energy: -66.807 Base-Backbone interact. energy: -0.059 local terms energy: -70.215175 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -22.408 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -188.256098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.256098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.256098 (E_RNA) where: Base-Base interactions energy: -120.118 where: short stacking energy: -46.553 Base-Backbone interact. energy: -0.709 local terms energy: -67.429655 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -176.399062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.399062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.399062 (E_RNA) where: Base-Base interactions energy: -120.345 where: short stacking energy: -40.679 Base-Backbone interact. energy: -0.918 local terms energy: -55.135860 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -166.731310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.731310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.731310 (E_RNA) where: Base-Base interactions energy: -107.143 where: short stacking energy: -32.361 Base-Backbone interact. energy: -0.137 local terms energy: -59.451355 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -13.589 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: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -77.953106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.953106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.953106 (E_RNA) where: Base-Base interactions energy: -24.789 where: short stacking energy: -21.137 Base-Backbone interact. energy: -0.193 local terms energy: -52.970965 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -87.970603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.970603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.970603 (E_RNA) where: Base-Base interactions energy: -37.657 where: short stacking energy: -19.132 Base-Backbone interact. energy: -0.022 local terms energy: -50.291393 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -86.757707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.757707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.757707 (E_RNA) where: Base-Base interactions energy: -40.250 where: short stacking energy: -12.394 Base-Backbone interact. energy: -0.272 local terms energy: -46.235911 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -72.823204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.823204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.823204 (E_RNA) where: Base-Base interactions energy: -25.278 where: short stacking energy: -25.278 Base-Backbone interact. energy: -0.007 local terms energy: -47.538118 where: bonds (distance) C4'-P energy: -8.982 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -191.287516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.287516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.287516 (E_RNA) where: Base-Base interactions energy: -119.706 where: short stacking energy: -46.947 Base-Backbone interact. energy: -0.413 local terms energy: -71.169098 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -193.425808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.425808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.425808 (E_RNA) where: Base-Base interactions energy: -126.996 where: short stacking energy: -50.823 Base-Backbone interact. energy: -0.565 local terms energy: -65.864149 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -170.538102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.538102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.538102 (E_RNA) where: Base-Base interactions energy: -118.849 where: short stacking energy: -48.553 Base-Backbone interact. energy: -0.079 local terms energy: -51.609981 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -180.747002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.747002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.747002 (E_RNA) where: Base-Base interactions energy: -111.851 where: short stacking energy: -51.286 Base-Backbone interact. energy: -0.244 local terms energy: -68.652070 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -177.672967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.672967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.672967 (E_RNA) where: Base-Base interactions energy: -111.094 where: short stacking energy: -46.116 Base-Backbone interact. energy: -0.003 local terms energy: -66.576338 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -11.573 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -168.060802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.060802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.060802 (E_RNA) where: Base-Base interactions energy: -109.926 where: short stacking energy: -44.309 Base-Backbone interact. energy: -0.421 local terms energy: -57.714123 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -87.442964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.442964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.442964 (E_RNA) where: Base-Base interactions energy: -28.045 where: short stacking energy: -18.819 Base-Backbone interact. energy: -0.580 local terms energy: -58.817771 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -82.839773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.839773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.839773 (E_RNA) where: Base-Base interactions energy: -34.178 where: short stacking energy: -6.037 Base-Backbone interact. energy: -2.595 local terms energy: -46.067526 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: 2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -82.799829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.799829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.799829 (E_RNA) where: Base-Base interactions energy: -42.903 where: short stacking energy: -20.000 Base-Backbone interact. energy: 0.181 local terms energy: -40.078072 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: 2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -73.840074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.840074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.840074 (E_RNA) where: Base-Base interactions energy: -33.387 where: short stacking energy: -13.274 Base-Backbone interact. energy: -0.744 local terms energy: -39.709065 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: 2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -203.539588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.539588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.539588 (E_RNA) where: Base-Base interactions energy: -138.189 where: short stacking energy: -52.479 Base-Backbone interact. energy: -0.751 local terms energy: -64.599283 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -179.886548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.886548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.886548 (E_RNA) where: Base-Base interactions energy: -118.304 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.082 local terms energy: -61.500029 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -195.316934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.316934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.316934 (E_RNA) where: Base-Base interactions energy: -122.398 where: short stacking energy: -51.323 Base-Backbone interact. energy: -0.558 local terms energy: -72.361362 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -173.594570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.594570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.594570 (E_RNA) where: Base-Base interactions energy: -105.260 where: short stacking energy: -51.136 Base-Backbone interact. energy: -0.005 local terms energy: -68.329614 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -183.075566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.075566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.075566 (E_RNA) where: Base-Base interactions energy: -121.363 where: short stacking energy: -47.521 Base-Backbone interact. energy: -0.556 local terms energy: -61.156380 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -12.199 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -175.908228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.908228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.908228 (E_RNA) where: Base-Base interactions energy: -111.332 where: short stacking energy: -53.892 Base-Backbone interact. energy: 0.695 local terms energy: -65.271396 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -87.678316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.678316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.678316 (E_RNA) where: Base-Base interactions energy: -24.531 where: short stacking energy: -22.649 Base-Backbone interact. energy: -0.326 local terms energy: -62.821361 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -72.073228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.073228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.073228 (E_RNA) where: Base-Base interactions energy: -25.450 where: short stacking energy: -10.850 Base-Backbone interact. energy: 0.358 local terms energy: -46.981807 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -6.550 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: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -78.153405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.153405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.153405 (E_RNA) where: Base-Base interactions energy: -33.057 where: short stacking energy: -17.320 Base-Backbone interact. energy: 3.003 local terms energy: -48.099305 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: 0.000 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -74.392501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.392501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.392501 (E_RNA) where: Base-Base interactions energy: -23.230 where: short stacking energy: -19.024 Base-Backbone interact. energy: -0.893 local terms energy: -50.269536 where: bonds (distance) C4'-P energy: -9.189 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -206.431053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.431053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.431053 (E_RNA) where: Base-Base interactions energy: -133.447 where: short stacking energy: -56.468 Base-Backbone interact. energy: -0.222 local terms energy: -72.761522 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -199.893017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.893017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.893017 (E_RNA) where: Base-Base interactions energy: -126.705 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.359 local terms energy: -72.828595 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -15.179 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -184.979956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.979956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.979956 (E_RNA) where: Base-Base interactions energy: -109.601 where: short stacking energy: -55.047 Base-Backbone interact. energy: -0.124 local terms energy: -75.254903 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -15.522 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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -185.917077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.917077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.917077 (E_RNA) where: Base-Base interactions energy: -123.886 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.218 local terms energy: -61.813171 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -174.028349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.028349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.028349 (E_RNA) where: Base-Base interactions energy: -108.531 where: short stacking energy: -45.052 Base-Backbone interact. energy: -0.578 local terms energy: -64.919579 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -13.394 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -182.968906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.968906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.968906 (E_RNA) where: Base-Base interactions energy: -114.334 where: short stacking energy: -39.088 Base-Backbone interact. energy: -0.032 local terms energy: -68.602765 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -91.276880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.276880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.276880 (E_RNA) where: Base-Base interactions energy: -33.536 where: short stacking energy: -32.725 Base-Backbone interact. energy: -0.001 local terms energy: -57.739912 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -78.581994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.581994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.581994 (E_RNA) where: Base-Base interactions energy: -29.770 where: short stacking energy: -18.609 Base-Backbone interact. energy: -0.134 local terms energy: -48.678421 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -90.273505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.273505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.273505 (E_RNA) where: Base-Base interactions energy: -35.611 where: short stacking energy: -21.800 Base-Backbone interact. energy: -0.072 local terms energy: -54.590305 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -79.727983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.727983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.727983 (E_RNA) where: Base-Base interactions energy: -36.673 where: short stacking energy: -7.168 Base-Backbone interact. energy: -0.331 local terms energy: -42.723440 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: 1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -216.582581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.582581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.582581 (E_RNA) where: Base-Base interactions energy: -144.307 where: short stacking energy: -56.739 Base-Backbone interact. energy: -0.180 local terms energy: -72.095704 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -195.246049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.246049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.246049 (E_RNA) where: Base-Base interactions energy: -120.250 where: short stacking energy: -55.638 Base-Backbone interact. energy: -0.035 local terms energy: -74.961140 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -193.795427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.795427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.795427 (E_RNA) where: Base-Base interactions energy: -118.330 where: short stacking energy: -50.830 Base-Backbone interact. energy: -0.374 local terms energy: -75.091713 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -164.093336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.093336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.093336 (E_RNA) where: Base-Base interactions energy: -107.512 where: short stacking energy: -41.652 Base-Backbone interact. energy: -0.922 local terms energy: -55.659154 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -181.297600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.297600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.297600 (E_RNA) where: Base-Base interactions energy: -116.159 where: short stacking energy: -48.310 Base-Backbone interact. energy: -2.411 local terms energy: -62.727369 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -156.706334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.706334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.706334 (E_RNA) where: Base-Base interactions energy: -101.596 where: short stacking energy: -47.187 Base-Backbone interact. energy: -0.173 local terms energy: -54.937763 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -9.184 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -8.828 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -82.860353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.860353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.860353 (E_RNA) where: Base-Base interactions energy: -32.242 where: short stacking energy: -21.140 Base-Backbone interact. energy: -0.518 local terms energy: -50.100142 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -7.195 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -80.985431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.985431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.985431 (E_RNA) where: Base-Base interactions energy: -29.978 where: short stacking energy: -19.444 Base-Backbone interact. energy: -1.211 local terms energy: -49.796712 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: 1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -69.821249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.821249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.821249 (E_RNA) where: Base-Base interactions energy: -20.797 where: short stacking energy: -15.276 Base-Backbone interact. energy: -0.064 local terms energy: -48.960367 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: 2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -78.660718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.660718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.660718 (E_RNA) where: Base-Base interactions energy: -38.786 where: short stacking energy: -25.315 Base-Backbone interact. energy: 0.057 local terms energy: -39.932586 where: bonds (distance) C4'-P energy: -7.620 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: 1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -198.526895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.526895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.526895 (E_RNA) where: Base-Base interactions energy: -125.346 where: short stacking energy: -55.078 Base-Backbone interact. energy: -0.499 local terms energy: -72.682401 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -203.559059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.559059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.559059 (E_RNA) where: Base-Base interactions energy: -139.978 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.685 local terms energy: -62.896189 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -8.546 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -198.402811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.402811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.402811 (E_RNA) where: Base-Base interactions energy: -125.804 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.423 local terms energy: -72.176139 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -178.333670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.333670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.333670 (E_RNA) where: Base-Base interactions energy: -111.702 where: short stacking energy: -45.988 Base-Backbone interact. energy: -0.321 local terms energy: -66.310046 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -180.532991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.532991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.532991 (E_RNA) where: Base-Base interactions energy: -121.871 where: short stacking energy: -54.684 Base-Backbone interact. energy: -0.279 local terms energy: -58.382399 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -170.928138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.928138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.928138 (E_RNA) where: Base-Base interactions energy: -110.770 where: short stacking energy: -42.671 Base-Backbone interact. energy: -1.681 local terms energy: -58.477241 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -96.925857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.925857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.925857 (E_RNA) where: Base-Base interactions energy: -38.715 where: short stacking energy: -36.190 Base-Backbone interact. energy: 0.013 local terms energy: -58.224573 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -83.670772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.670772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.670772 (E_RNA) where: Base-Base interactions energy: -30.223 where: short stacking energy: -30.223 Base-Backbone interact. energy: -0.195 local terms energy: -53.252199 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -5.830 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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -74.369244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.369244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.369244 (E_RNA) where: Base-Base interactions energy: -33.438 where: short stacking energy: -18.640 Base-Backbone interact. energy: -0.157 local terms energy: -40.773791 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -69.173908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.173908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.173908 (E_RNA) where: Base-Base interactions energy: -20.265 where: short stacking energy: -20.265 Base-Backbone interact. energy: -0.081 local terms energy: -48.827890 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -199.292143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.292143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.292143 (E_RNA) where: Base-Base interactions energy: -131.730 where: short stacking energy: -42.281 Base-Backbone interact. energy: -0.280 local terms energy: -67.281335 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -202.242958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.242958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.242958 (E_RNA) where: Base-Base interactions energy: -130.766 where: short stacking energy: -58.551 Base-Backbone interact. energy: -0.111 local terms energy: -71.366384 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -193.915491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.915491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.915491 (E_RNA) where: Base-Base interactions energy: -128.358 where: short stacking energy: -52.125 Base-Backbone interact. energy: -0.643 local terms energy: -64.914442 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -9.701 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -15.719 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -171.004725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.004725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.004725 (E_RNA) where: Base-Base interactions energy: -106.036 where: short stacking energy: -46.103 Base-Backbone interact. energy: -0.880 local terms energy: -64.088643 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -12.250 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -177.572793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.572793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.572793 (E_RNA) where: Base-Base interactions energy: -115.305 where: short stacking energy: -54.176 Base-Backbone interact. energy: -0.228 local terms energy: -62.038994 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -180.701659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.701659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.701659 (E_RNA) where: Base-Base interactions energy: -119.499 where: short stacking energy: -44.346 Base-Backbone interact. energy: -0.454 local terms energy: -60.748719 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -7.748 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -87.844518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.844518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.844518 (E_RNA) where: Base-Base interactions energy: -32.321 where: short stacking energy: -32.321 Base-Backbone interact. energy: -0.119 local terms energy: -55.404649 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -86.894361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.894361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.894361 (E_RNA) where: Base-Base interactions energy: -31.041 where: short stacking energy: -30.875 Base-Backbone interact. energy: -0.040 local terms energy: -55.813040 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -78.885321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.885321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.885321 (E_RNA) where: Base-Base interactions energy: -26.130 where: short stacking energy: -25.454 Base-Backbone interact. energy: -0.161 local terms energy: -52.593830 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -69.211847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.211847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.211847 (E_RNA) where: Base-Base interactions energy: -26.064 where: short stacking energy: -21.342 Base-Backbone interact. energy: -0.327 local terms energy: -42.820654 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: 4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -199.947829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.947829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.947829 (E_RNA) where: Base-Base interactions energy: -129.589 where: short stacking energy: -55.074 Base-Backbone interact. energy: -0.007 local terms energy: -70.352484 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -199.546789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.546789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.546789 (E_RNA) where: Base-Base interactions energy: -129.165 where: short stacking energy: -52.692 Base-Backbone interact. energy: -0.947 local terms energy: -69.435082 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -184.497009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.497009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.497009 (E_RNA) where: Base-Base interactions energy: -115.363 where: short stacking energy: -47.672 Base-Backbone interact. energy: -0.197 local terms energy: -68.936731 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -182.717444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.717444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.717444 (E_RNA) where: Base-Base interactions energy: -116.592 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.501 local terms energy: -65.624921 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -189.650110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.650110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.650110 (E_RNA) where: Base-Base interactions energy: -129.423 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.078 local terms energy: -60.149395 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -167.817054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.817054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.817054 (E_RNA) where: Base-Base interactions energy: -103.402 where: short stacking energy: -47.643 Base-Backbone interact. energy: -0.202 local terms energy: -64.212635 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -9.067 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -86.188213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.188213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.188213 (E_RNA) where: Base-Base interactions energy: -33.365 where: short stacking energy: -30.810 Base-Backbone interact. energy: 0.299 local terms energy: -53.121360 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -87.913437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.913437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.913437 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -30.149 Base-Backbone interact. energy: -1.652 local terms energy: -49.319838 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -68.912005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.912005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.912005 (E_RNA) where: Base-Base interactions energy: -25.466 where: short stacking energy: -25.466 Base-Backbone interact. energy: -0.102 local terms energy: -43.344390 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -7.169 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -76.333318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.333318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.333318 (E_RNA) where: Base-Base interactions energy: -24.745 where: short stacking energy: -18.045 Base-Backbone interact. energy: 0.293 local terms energy: -51.881256 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -7.739 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -208.143714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.143714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.143714 (E_RNA) where: Base-Base interactions energy: -129.564 where: short stacking energy: -55.683 Base-Backbone interact. energy: -0.002 local terms energy: -78.576927 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -20.597 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -196.487262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.487262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.487262 (E_RNA) where: Base-Base interactions energy: -123.986 where: short stacking energy: -50.419 Base-Backbone interact. energy: -0.903 local terms energy: -71.597886 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -13.748 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: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -179.635709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.635709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.635709 (E_RNA) where: Base-Base interactions energy: -114.117 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.918 local terms energy: -64.600954 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -192.047506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.047506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.047506 (E_RNA) where: Base-Base interactions energy: -125.732 where: short stacking energy: -49.580 Base-Backbone interact. energy: -0.665 local terms energy: -65.649854 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -185.358199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.358199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.358199 (E_RNA) where: Base-Base interactions energy: -116.602 where: short stacking energy: -46.585 Base-Backbone interact. energy: -0.030 local terms energy: -68.726426 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -14.736 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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -158.206523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.206523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.206523 (E_RNA) where: Base-Base interactions energy: -100.273 where: short stacking energy: -40.968 Base-Backbone interact. energy: -0.235 local terms energy: -57.698333 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -75.907483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.907483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.907483 (E_RNA) where: Base-Base interactions energy: -26.368 where: short stacking energy: -21.331 Base-Backbone interact. energy: -0.420 local terms energy: -49.119611 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -3.972 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -81.668476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.668476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.668476 (E_RNA) where: Base-Base interactions energy: -26.415 where: short stacking energy: -18.654 Base-Backbone interact. energy: -1.949 local terms energy: -53.304729 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -72.416628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.416628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.416628 (E_RNA) where: Base-Base interactions energy: -25.510 where: short stacking energy: -19.978 Base-Backbone interact. energy: 0.078 local terms energy: -46.984741 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: -4.025 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -71.713769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.713769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.713769 (E_RNA) where: Base-Base interactions energy: -23.846 where: short stacking energy: -15.495 Base-Backbone interact. energy: -0.037 local terms energy: -47.831016 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -200.567586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.567586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.567586 (E_RNA) where: Base-Base interactions energy: -137.607 where: short stacking energy: -42.546 Base-Backbone interact. energy: -1.071 local terms energy: -61.889774 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -11.244 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -199.285708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.285708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.285708 (E_RNA) where: Base-Base interactions energy: -122.491 where: short stacking energy: -59.198 Base-Backbone interact. energy: 0.011 local terms energy: -76.805746 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -196.998314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.998314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.998314 (E_RNA) where: Base-Base interactions energy: -130.572 where: short stacking energy: -50.882 Base-Backbone interact. energy: -0.102 local terms energy: -66.323334 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -192.295214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.295214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.295214 (E_RNA) where: Base-Base interactions energy: -121.297 where: short stacking energy: -54.871 Base-Backbone interact. energy: -0.116 local terms energy: -70.882159 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -165.391704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.391704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.391704 (E_RNA) where: Base-Base interactions energy: -105.370 where: short stacking energy: -51.397 Base-Backbone interact. energy: -0.001 local terms energy: -60.020795 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -147.396855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.396855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.396855 (E_RNA) where: Base-Base interactions energy: -95.177 where: short stacking energy: -43.520 Base-Backbone interact. energy: -0.137 local terms energy: -52.082616 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -9.197 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -6.278 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -104.993249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.993249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.993249 (E_RNA) where: Base-Base interactions energy: -49.306 where: short stacking energy: -28.778 Base-Backbone interact. energy: 0.123 local terms energy: -55.809906 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -11.002 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: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -89.912246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.912246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.912246 (E_RNA) where: Base-Base interactions energy: -48.343 where: short stacking energy: -16.826 Base-Backbone interact. energy: -1.119 local terms energy: -40.449591 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -8.989 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -1.398 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: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -77.132037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.132037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.132037 (E_RNA) where: Base-Base interactions energy: -25.306 where: short stacking energy: -24.205 Base-Backbone interact. energy: -1.187 local terms energy: -50.638740 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -70.796319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.796319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.796319 (E_RNA) where: Base-Base interactions energy: -31.788 where: short stacking energy: -28.544 Base-Backbone interact. energy: -0.076 local terms energy: -38.932178 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -2.916 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -203.036600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.036600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.036600 (E_RNA) where: Base-Base interactions energy: -139.598 where: short stacking energy: -47.732 Base-Backbone interact. energy: -0.466 local terms energy: -62.972661 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -10.192 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -199.317865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.317865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.317865 (E_RNA) where: Base-Base interactions energy: -120.152 where: short stacking energy: -54.230 Base-Backbone interact. energy: -0.443 local terms energy: -78.722685 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -9.519 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -194.344143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.344143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.344143 (E_RNA) where: Base-Base interactions energy: -130.086 where: short stacking energy: -54.502 Base-Backbone interact. energy: -0.919 local terms energy: -63.339256 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -199.587741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.587741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.587741 (E_RNA) where: Base-Base interactions energy: -134.924 where: short stacking energy: -55.677 Base-Backbone interact. energy: -0.239 local terms energy: -64.424250 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -13.613 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -184.888361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.888361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.888361 (E_RNA) where: Base-Base interactions energy: -112.873 where: short stacking energy: -54.447 Base-Backbone interact. energy: -0.615 local terms energy: -71.400486 where: bonds (distance) C4'-P energy: -9.882 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -17.160 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -157.094686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.094686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.094686 (E_RNA) where: Base-Base interactions energy: -97.940 where: short stacking energy: -47.269 Base-Backbone interact. energy: 0.187 local terms energy: -59.342532 where: bonds (distance) C4'-P energy: -8.908 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -83.423607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.423607 (E_RNA) where: Base-Base interactions energy: -37.564 where: short stacking energy: -27.848 Base-Backbone interact. energy: -1.273 local terms energy: -44.586407 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -7.464 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -84.314770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.314770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.314770 (E_RNA) where: Base-Base interactions energy: -31.237 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.012 local terms energy: -53.066157 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -86.208163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.208163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.208163 (E_RNA) where: Base-Base interactions energy: -31.109 where: short stacking energy: -20.363 Base-Backbone interact. energy: -0.021 local terms energy: -55.078671 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -4.946 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -71.973004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.973004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.973004 (E_RNA) where: Base-Base interactions energy: -24.068 where: short stacking energy: -16.723 Base-Backbone interact. energy: -0.110 local terms energy: -47.794565 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: 1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -202.224338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.224338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.224338 (E_RNA) where: Base-Base interactions energy: -127.797 where: short stacking energy: -63.691 Base-Backbone interact. energy: -0.034 local terms energy: -74.393937 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -197.557861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.557861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.557861 (E_RNA) where: Base-Base interactions energy: -131.079 where: short stacking energy: -46.298 Base-Backbone interact. energy: -0.687 local terms energy: -65.791277 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -198.019720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.019720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.019720 (E_RNA) where: Base-Base interactions energy: -132.257 where: short stacking energy: -54.872 Base-Backbone interact. energy: -1.293 local terms energy: -64.469873 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -164.168197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.168197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.168197 (E_RNA) where: Base-Base interactions energy: -104.550 where: short stacking energy: -48.449 Base-Backbone interact. energy: -0.054 local terms energy: -59.564568 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -8.749 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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -167.478628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.478628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.478628 (E_RNA) where: Base-Base interactions energy: -111.754 where: short stacking energy: -50.464 Base-Backbone interact. energy: 0.318 local terms energy: -56.042268 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -195.681001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.681001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.681001 (E_RNA) where: Base-Base interactions energy: -131.998 where: short stacking energy: -50.670 Base-Backbone interact. energy: -0.067 local terms energy: -63.615662 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -94.547331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.547331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.547331 (E_RNA) where: Base-Base interactions energy: -59.790 where: short stacking energy: -25.864 Base-Backbone interact. energy: 1.141 local terms energy: -35.898271 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -4.487 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -87.709807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.709807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.709807 (E_RNA) where: Base-Base interactions energy: -35.798 where: short stacking energy: -30.904 Base-Backbone interact. energy: -0.754 local terms energy: -51.157520 where: bonds (distance) C4'-P energy: -8.125 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -70.348641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.348641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.348641 (E_RNA) where: Base-Base interactions energy: -18.850 where: short stacking energy: -18.850 Base-Backbone interact. energy: -0.157 local terms energy: -51.341553 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -81.831718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.831718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.831718 (E_RNA) where: Base-Base interactions energy: -34.414 where: short stacking energy: -28.045 Base-Backbone interact. energy: -0.727 local terms energy: -46.690720 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -4.492 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -203.071786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.071786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.071786 (E_RNA) where: Base-Base interactions energy: -127.919 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.002 local terms energy: -75.150787 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -206.950338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.950338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.950338 (E_RNA) where: Base-Base interactions energy: -132.615 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.558 local terms energy: -73.776710 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -16.834 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: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -192.827371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.827371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.827371 (E_RNA) where: Base-Base interactions energy: -127.171 where: short stacking energy: -44.712 Base-Backbone interact. energy: -1.488 local terms energy: -64.168346 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -4.411 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -175.239554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.239554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.239554 (E_RNA) where: Base-Base interactions energy: -106.854 where: short stacking energy: -50.341 Base-Backbone interact. energy: -0.112 local terms energy: -68.274341 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -11.273 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: 237 Temperature: 1.100000 Total energy: -157.757050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.757050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.757050 (E_RNA) where: Base-Base interactions energy: -92.077 where: short stacking energy: -38.436 Base-Backbone interact. energy: 0.450 local terms energy: -66.130006 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -8.112 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -161.852204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.852204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.852204 (E_RNA) where: Base-Base interactions energy: -102.912 where: short stacking energy: -61.751 Base-Backbone interact. energy: -0.017 local terms energy: -58.923839 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -104.508561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.508561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.508561 (E_RNA) where: Base-Base interactions energy: -45.129 where: short stacking energy: -31.806 Base-Backbone interact. energy: -0.129 local terms energy: -59.250174 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -12.407 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -76.244584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.244584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.244584 (E_RNA) where: Base-Base interactions energy: -28.170 where: short stacking energy: -17.554 Base-Backbone interact. energy: -0.365 local terms energy: -47.710196 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -88.736591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.736591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.736591 (E_RNA) where: Base-Base interactions energy: -33.684 where: short stacking energy: -22.855 Base-Backbone interact. energy: -0.303 local terms energy: -54.748899 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -86.992371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.992371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.992371 (E_RNA) where: Base-Base interactions energy: -37.450 where: short stacking energy: -23.839 Base-Backbone interact. energy: -0.267 local terms energy: -49.275876 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -11.454 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -5.785 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: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -213.463478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.463478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.463478 (E_RNA) where: Base-Base interactions energy: -142.519 where: short stacking energy: -63.528 Base-Backbone interact. energy: -0.018 local terms energy: -70.926148 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -195.786592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.786592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.786592 (E_RNA) where: Base-Base interactions energy: -122.322 where: short stacking energy: -57.834 Base-Backbone interact. energy: -0.274 local terms energy: -73.190687 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -188.435990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.435990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.435990 (E_RNA) where: Base-Base interactions energy: -116.489 where: short stacking energy: -52.805 Base-Backbone interact. energy: -0.135 local terms energy: -71.811644 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -186.366783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.366783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.366783 (E_RNA) where: Base-Base interactions energy: -128.167 where: short stacking energy: -36.741 Base-Backbone interact. energy: -0.208 local terms energy: -57.991714 where: bonds (distance) C4'-P energy: -4.208 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -165.778222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.778222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.778222 (E_RNA) where: Base-Base interactions energy: -105.038 where: short stacking energy: -41.811 Base-Backbone interact. energy: -0.756 local terms energy: -59.983823 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -151.967447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.967447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.967447 (E_RNA) where: Base-Base interactions energy: -89.610 where: short stacking energy: -47.595 Base-Backbone interact. energy: -0.105 local terms energy: -62.252385 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -114.607902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.607902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.607902 (E_RNA) where: Base-Base interactions energy: -67.525 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.080 local terms energy: -47.002656 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -2.550 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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -81.489490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.489490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.489490 (E_RNA) where: Base-Base interactions energy: -33.245 where: short stacking energy: -24.669 Base-Backbone interact. energy: -0.086 local terms energy: -48.158137 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -129.795383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.795383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.795383 (E_RNA) where: Base-Base interactions energy: -87.093 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.375 local terms energy: -42.327695 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -66.989659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.989659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.989659 (E_RNA) where: Base-Base interactions energy: -16.307 where: short stacking energy: -13.319 Base-Backbone interact. energy: -0.419 local terms energy: -50.264050 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -210.715403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.715403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.715403 (E_RNA) where: Base-Base interactions energy: -133.236 where: short stacking energy: -67.887 Base-Backbone interact. energy: -0.002 local terms energy: -77.476952 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -208.259084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.259084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.259084 (E_RNA) where: Base-Base interactions energy: -133.683 where: short stacking energy: -64.046 Base-Backbone interact. energy: -0.003 local terms energy: -74.573151 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -16.680 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -174.739533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.739533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.739533 (E_RNA) where: Base-Base interactions energy: -110.145 where: short stacking energy: -54.551 Base-Backbone interact. energy: -0.195 local terms energy: -64.399649 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -184.933572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.933572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.933572 (E_RNA) where: Base-Base interactions energy: -117.170 where: short stacking energy: -61.669 Base-Backbone interact. energy: 2.622 local terms energy: -70.385389 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -12.847 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: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -146.896760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.896760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.896760 (E_RNA) where: Base-Base interactions energy: -84.883 where: short stacking energy: -33.817 Base-Backbone interact. energy: -0.489 local terms energy: -61.525326 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -158.315050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.315050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.315050 (E_RNA) where: Base-Base interactions energy: -90.670 where: short stacking energy: -46.796 Base-Backbone interact. energy: -0.005 local terms energy: -67.640662 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -84.952744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.952744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.952744 (E_RNA) where: Base-Base interactions energy: -31.992 where: short stacking energy: -23.877 Base-Backbone interact. energy: 2.892 local terms energy: -55.852991 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -152.704123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.704123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.704123 (E_RNA) where: Base-Base interactions energy: -88.611 where: short stacking energy: -39.246 Base-Backbone interact. energy: -0.088 local terms energy: -64.004669 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -9.493 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -77.056129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.056129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.056129 (E_RNA) where: Base-Base interactions energy: -28.551 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.046 local terms energy: -48.459078 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -5.164 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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -76.306234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.306234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.306234 (E_RNA) where: Base-Base interactions energy: -27.139 where: short stacking energy: -20.124 Base-Backbone interact. energy: -0.600 local terms energy: -48.567270 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -4.811 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -211.537709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.537709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.537709 (E_RNA) where: Base-Base interactions energy: -131.007 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.261 local terms energy: -80.269706 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -21.970 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -201.451612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.451612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.451612 (E_RNA) where: Base-Base interactions energy: -126.192 where: short stacking energy: -62.540 Base-Backbone interact. energy: -0.253 local terms energy: -75.006581 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -195.709287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.709287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.709287 (E_RNA) where: Base-Base interactions energy: -125.323 where: short stacking energy: -53.667 Base-Backbone interact. energy: -0.009 local terms energy: -70.377618 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -14.730 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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -161.480836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.480836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.480836 (E_RNA) where: Base-Base interactions energy: -103.382 where: short stacking energy: -36.000 Base-Backbone interact. energy: -0.784 local terms energy: -57.315693 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -8.220 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -171.572585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.572585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.572585 (E_RNA) where: Base-Base interactions energy: -92.336 where: short stacking energy: -47.946 Base-Backbone interact. energy: 0.208 local terms energy: -79.444697 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -127.471175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.471175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.471175 (E_RNA) where: Base-Base interactions energy: -70.074 where: short stacking energy: -28.515 Base-Backbone interact. energy: -0.057 local terms energy: -57.340704 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -164.718537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.718537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.718537 (E_RNA) where: Base-Base interactions energy: -97.498 where: short stacking energy: -47.702 Base-Backbone interact. energy: 0.276 local terms energy: -67.496738 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -16.689 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -75.193252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.193252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.193252 (E_RNA) where: Base-Base interactions energy: -20.915 where: short stacking energy: -19.244 Base-Backbone interact. energy: -0.161 local terms energy: -54.117129 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -4.273 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -74.470080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.470080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.470080 (E_RNA) where: Base-Base interactions energy: -22.625 where: short stacking energy: -18.091 Base-Backbone interact. energy: -0.142 local terms energy: -51.703365 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -0.332 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -75.054638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.054638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.054638 (E_RNA) where: Base-Base interactions energy: -33.681 where: short stacking energy: -21.513 Base-Backbone interact. energy: -0.122 local terms energy: -41.251203 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: 0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -204.191900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.191900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.191900 (E_RNA) where: Base-Base interactions energy: -126.233 where: short stacking energy: -59.622 Base-Backbone interact. energy: -0.107 local terms energy: -77.851666 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -205.701566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.701566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.701566 (E_RNA) where: Base-Base interactions energy: -124.459 where: short stacking energy: -62.175 Base-Backbone interact. energy: -0.005 local terms energy: -81.238138 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -201.836361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.836361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.836361 (E_RNA) where: Base-Base interactions energy: -132.007 where: short stacking energy: -66.006 Base-Backbone interact. energy: -0.008 local terms energy: -69.821067 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -176.356858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.356858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.356858 (E_RNA) where: Base-Base interactions energy: -111.400 where: short stacking energy: -58.557 Base-Backbone interact. energy: -0.390 local terms energy: -64.566915 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -106.783597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.783597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.783597 (E_RNA) where: Base-Base interactions energy: -44.787 where: short stacking energy: -21.734 Base-Backbone interact. energy: -0.150 local terms energy: -61.847374 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -165.939292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.939292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.939292 (E_RNA) where: Base-Base interactions energy: -101.824 where: short stacking energy: -46.044 Base-Backbone interact. energy: -0.002 local terms energy: -64.112660 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -13.124 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -139.014113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.014113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.014113 (E_RNA) where: Base-Base interactions energy: -83.957 where: short stacking energy: -38.783 Base-Backbone interact. energy: -0.649 local terms energy: -54.408464 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -73.084532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.084532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.084532 (E_RNA) where: Base-Base interactions energy: -23.018 where: short stacking energy: -21.730 Base-Backbone interact. energy: -0.415 local terms energy: -49.650722 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -73.522594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.522594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.522594 (E_RNA) where: Base-Base interactions energy: -18.642 where: short stacking energy: -14.564 Base-Backbone interact. energy: -0.171 local terms energy: -54.709628 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: 0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -79.170135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.170135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.170135 (E_RNA) where: Base-Base interactions energy: -27.821 where: short stacking energy: -21.152 Base-Backbone interact. energy: 0.258 local terms energy: -51.607257 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -206.958823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.958823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.958823 (E_RNA) where: Base-Base interactions energy: -131.106 where: short stacking energy: -55.586 Base-Backbone interact. energy: -0.014 local terms energy: -75.838367 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -14.971 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -196.809223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.809223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.809223 (E_RNA) where: Base-Base interactions energy: -121.218 where: short stacking energy: -55.935 Base-Backbone interact. energy: -0.705 local terms energy: -74.887168 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -18.823 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: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -200.873755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.873755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.873755 (E_RNA) where: Base-Base interactions energy: -124.121 where: short stacking energy: -59.449 Base-Backbone interact. energy: -0.021 local terms energy: -76.731681 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -194.699217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.699217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.699217 (E_RNA) where: Base-Base interactions energy: -114.967 where: short stacking energy: -56.532 Base-Backbone interact. energy: -0.002 local terms energy: -79.730198 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -18.381 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -161.669451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.669451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.669451 (E_RNA) where: Base-Base interactions energy: -103.710 where: short stacking energy: -44.216 Base-Backbone interact. energy: -0.508 local terms energy: -57.451512 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -9.356 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -11.003 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: 242 Temperature: 1.150000 Total energy: -165.081310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.081310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.081310 (E_RNA) where: Base-Base interactions energy: -113.407 where: short stacking energy: -40.070 Base-Backbone interact. energy: -0.198 local terms energy: -51.476985 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -97.900187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.900187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.900187 (E_RNA) where: Base-Base interactions energy: -44.823 where: short stacking energy: -23.780 Base-Backbone interact. energy: -0.288 local terms energy: -52.789671 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -87.298196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.298196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.298196 (E_RNA) where: Base-Base interactions energy: -36.176 where: short stacking energy: -23.389 Base-Backbone interact. energy: -0.128 local terms energy: -50.993984 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -9.093 flat angles P-C4'-P energy: -10.361 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -69.928466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.928466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.928466 (E_RNA) where: Base-Base interactions energy: -20.814 where: short stacking energy: -17.450 Base-Backbone interact. energy: -1.275 local terms energy: -47.839442 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -77.474118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.474118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.474118 (E_RNA) where: Base-Base interactions energy: -22.139 where: short stacking energy: -22.139 Base-Backbone interact. energy: -0.248 local terms energy: -55.087618 where: bonds (distance) C4'-P energy: -7.388 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.216 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: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -200.347400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.347400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.347400 (E_RNA) where: Base-Base interactions energy: -130.569 where: short stacking energy: -57.467 Base-Backbone interact. energy: -0.802 local terms energy: -68.976305 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -14.951 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -198.787813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.787813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.787813 (E_RNA) where: Base-Base interactions energy: -128.850 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.008 local terms energy: -69.930117 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -204.529912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.529912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.529912 (E_RNA) where: Base-Base interactions energy: -132.955 where: short stacking energy: -68.252 Base-Backbone interact. energy: -0.177 local terms energy: -71.397646 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -17.633 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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -193.013093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.013093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.013093 (E_RNA) where: Base-Base interactions energy: -122.201 where: short stacking energy: -54.069 Base-Backbone interact. energy: -1.378 local terms energy: -69.433920 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -19.573 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: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -155.892528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.892528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.892528 (E_RNA) where: Base-Base interactions energy: -97.570 where: short stacking energy: -37.625 Base-Backbone interact. energy: -1.625 local terms energy: -56.698282 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -174.111017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.111017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.111017 (E_RNA) where: Base-Base interactions energy: -109.076 where: short stacking energy: -50.949 Base-Backbone interact. energy: -0.021 local terms energy: -65.013839 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -87.012513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.012513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.012513 (E_RNA) where: Base-Base interactions energy: -35.215 where: short stacking energy: -25.259 Base-Backbone interact. energy: -0.870 local terms energy: -50.927627 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -85.089769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.089769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.089769 (E_RNA) where: Base-Base interactions energy: -40.883 where: short stacking energy: -16.885 Base-Backbone interact. energy: -0.215 local terms energy: -43.991864 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -72.438186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.438186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.438186 (E_RNA) where: Base-Base interactions energy: -28.670 where: short stacking energy: -28.670 Base-Backbone interact. energy: -0.116 local terms energy: -43.651919 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -69.767765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.767765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.767765 (E_RNA) where: Base-Base interactions energy: -13.544 where: short stacking energy: -13.035 Base-Backbone interact. energy: 2.227 local terms energy: -58.450389 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -204.283282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.283282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.283282 (E_RNA) where: Base-Base interactions energy: -125.032 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.710 local terms energy: -78.541005 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -198.596447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.596447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.596447 (E_RNA) where: Base-Base interactions energy: -123.811 where: short stacking energy: -54.087 Base-Backbone interact. energy: -0.091 local terms energy: -74.694356 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -194.116812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.116812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.116812 (E_RNA) where: Base-Base interactions energy: -126.315 where: short stacking energy: -59.907 Base-Backbone interact. energy: -0.022 local terms energy: -67.779784 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -194.710928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.710928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.710928 (E_RNA) where: Base-Base interactions energy: -129.674 where: short stacking energy: -64.289 Base-Backbone interact. energy: -0.152 local terms energy: -64.885023 where: bonds (distance) C4'-P energy: -8.367 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -164.230318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.230318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.230318 (E_RNA) where: Base-Base interactions energy: -105.996 where: short stacking energy: -42.693 Base-Backbone interact. energy: 0.704 local terms energy: -58.938689 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -103.418730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.418730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.418730 (E_RNA) where: Base-Base interactions energy: -45.953 where: short stacking energy: -31.894 Base-Backbone interact. energy: -0.095 local terms energy: -57.371012 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -7.919 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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -103.781362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.781362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.781362 (E_RNA) where: Base-Base interactions energy: -49.577 where: short stacking energy: -30.567 Base-Backbone interact. energy: -0.185 local terms energy: -54.018801 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -5.557 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: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -114.216087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.216087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.216087 (E_RNA) where: Base-Base interactions energy: -73.583 where: short stacking energy: -21.858 Base-Backbone interact. energy: 1.453 local terms energy: -42.086451 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -7.031 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -89.728577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.728577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.728577 (E_RNA) where: Base-Base interactions energy: -44.795 where: short stacking energy: -27.998 Base-Backbone interact. energy: -0.698 local terms energy: -44.235339 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -73.065624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.065624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.065624 (E_RNA) where: Base-Base interactions energy: -19.163 where: short stacking energy: -18.673 Base-Backbone interact. energy: -0.200 local terms energy: -53.702527 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -4.349 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -202.000307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.000307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.000307 (E_RNA) where: Base-Base interactions energy: -125.324 where: short stacking energy: -63.009 Base-Backbone interact. energy: -0.327 local terms energy: -76.349190 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -200.274387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.274387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.274387 (E_RNA) where: Base-Base interactions energy: -120.241 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.047 local terms energy: -79.985832 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -181.847007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.847007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.847007 (E_RNA) where: Base-Base interactions energy: -117.806 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.095 local terms energy: -63.946116 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -178.785311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.785311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.785311 (E_RNA) where: Base-Base interactions energy: -126.200 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.202 local terms energy: -52.383159 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -162.445489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.445489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.445489 (E_RNA) where: Base-Base interactions energy: -99.573 where: short stacking energy: -46.789 Base-Backbone interact. energy: -0.643 local terms energy: -62.229594 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -102.944918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.944918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.944918 (E_RNA) where: Base-Base interactions energy: -49.110 where: short stacking energy: -28.261 Base-Backbone interact. energy: 0.467 local terms energy: -54.302011 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -4.028 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -80.442146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.442146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.442146 (E_RNA) where: Base-Base interactions energy: -40.423 where: short stacking energy: -19.023 Base-Backbone interact. energy: -0.404 local terms energy: -39.615674 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -10.210 flat angles P-C4'-P energy: -5.513 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: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -86.859965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.859965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.859965 (E_RNA) where: Base-Base interactions energy: -40.488 where: short stacking energy: -22.174 Base-Backbone interact. energy: -0.477 local terms energy: -45.894874 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -2.184 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -88.769803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.769803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.769803 (E_RNA) where: Base-Base interactions energy: -48.271 where: short stacking energy: -19.382 Base-Backbone interact. energy: 1.085 local terms energy: -41.583871 where: bonds (distance) C4'-P energy: -8.122 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -2.125 tors. eta vs tors. theta energy: -3.038 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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -66.357481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.357481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.357481 (E_RNA) where: Base-Base interactions energy: -26.103 where: short stacking energy: -17.214 Base-Backbone interact. energy: 0.634 local terms energy: -40.888705 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: 2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -192.699984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.699984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.699984 (E_RNA) where: Base-Base interactions energy: -123.540 where: short stacking energy: -55.199 Base-Backbone interact. energy: -0.611 local terms energy: -68.548603 where: bonds (distance) C4'-P energy: -8.540 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -199.823972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.823972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.823972 (E_RNA) where: Base-Base interactions energy: -131.448 where: short stacking energy: -54.684 Base-Backbone interact. energy: -0.434 local terms energy: -67.941342 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -9.627 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -199.459268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.459268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.459268 (E_RNA) where: Base-Base interactions energy: -122.311 where: short stacking energy: -62.586 Base-Backbone interact. energy: -0.795 local terms energy: -76.352698 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -19.474 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -180.801970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.801970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.801970 (E_RNA) where: Base-Base interactions energy: -117.561 where: short stacking energy: -54.547 Base-Backbone interact. energy: -1.342 local terms energy: -61.899735 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -10.771 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: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -158.003153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.003153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.003153 (E_RNA) where: Base-Base interactions energy: -89.396 where: short stacking energy: -41.701 Base-Backbone interact. energy: -0.845 local terms energy: -67.761655 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -11.189 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: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -100.065772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.065772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.065772 (E_RNA) where: Base-Base interactions energy: -41.495 where: short stacking energy: -29.690 Base-Backbone interact. energy: -0.399 local terms energy: -58.172026 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -6.643 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: 246 Temperature: 1.200000 Total energy: -83.191256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.191256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.191256 (E_RNA) where: Base-Base interactions energy: -28.077 where: short stacking energy: -16.294 Base-Backbone interact. energy: -0.937 local terms energy: -54.177360 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -86.483791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.483791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.483791 (E_RNA) where: Base-Base interactions energy: -42.681 where: short stacking energy: -15.395 Base-Backbone interact. energy: -0.304 local terms energy: -43.498910 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: 2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -76.840371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.840371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.840371 (E_RNA) where: Base-Base interactions energy: -35.266 where: short stacking energy: -20.954 Base-Backbone interact. energy: 0.462 local terms energy: -42.036942 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -10.006 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: 2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -75.691016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.691016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.691016 (E_RNA) where: Base-Base interactions energy: -25.938 where: short stacking energy: -21.812 Base-Backbone interact. energy: -0.208 local terms energy: -49.545775 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -7.870 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -208.870857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.870857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.870857 (E_RNA) where: Base-Base interactions energy: -133.622 where: short stacking energy: -53.443 Base-Backbone interact. energy: -0.046 local terms energy: -75.203374 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -189.271035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.271035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.271035 (E_RNA) where: Base-Base interactions energy: -116.416 where: short stacking energy: -57.850 Base-Backbone interact. energy: 0.265 local terms energy: -73.119626 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -16.151 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -188.488434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.488434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.488434 (E_RNA) where: Base-Base interactions energy: -118.872 where: short stacking energy: -48.952 Base-Backbone interact. energy: -0.524 local terms energy: -69.091847 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -185.020577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.020577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.020577 (E_RNA) where: Base-Base interactions energy: -120.567 where: short stacking energy: -46.244 Base-Backbone interact. energy: -1.144 local terms energy: -63.309159 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -172.671683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.671683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.671683 (E_RNA) where: Base-Base interactions energy: -106.054 where: short stacking energy: -55.592 Base-Backbone interact. energy: -0.044 local terms energy: -66.574512 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -12.400 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -88.686316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.686316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.686316 (E_RNA) where: Base-Base interactions energy: -39.822 where: short stacking energy: -27.376 Base-Backbone interact. energy: -0.115 local terms energy: -48.749091 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: 1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -106.980788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.980788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.980788 (E_RNA) where: Base-Base interactions energy: -59.913 where: short stacking energy: -29.536 Base-Backbone interact. energy: -1.319 local terms energy: -45.749122 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -1.642 flat angles P-C4'-P energy: -11.747 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -91.490783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.490783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.490783 (E_RNA) where: Base-Base interactions energy: -42.133 where: short stacking energy: -27.957 Base-Backbone interact. energy: -1.144 local terms energy: -48.213292 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -9.563 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -79.751030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.751030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.751030 (E_RNA) where: Base-Base interactions energy: -32.387 where: short stacking energy: -22.033 Base-Backbone interact. energy: -0.640 local terms energy: -46.724564 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -69.883488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.883488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.883488 (E_RNA) where: Base-Base interactions energy: -28.173 where: short stacking energy: -24.309 Base-Backbone interact. energy: -0.499 local terms energy: -41.212340 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -3.376 flat angles P-C4'-P energy: -9.356 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -216.520521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.520521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.520521 (E_RNA) where: Base-Base interactions energy: -141.696 where: short stacking energy: -62.086 Base-Backbone interact. energy: -0.022 local terms energy: -74.802767 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -208.200625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.200625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.200625 (E_RNA) where: Base-Base interactions energy: -130.733 where: short stacking energy: -64.644 Base-Backbone interact. energy: -0.039 local terms energy: -77.428918 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -21.829 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -199.633625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.633625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.633625 (E_RNA) where: Base-Base interactions energy: -134.471 where: short stacking energy: -55.840 Base-Backbone interact. energy: -0.167 local terms energy: -64.996274 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -196.524812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.524812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.524812 (E_RNA) where: Base-Base interactions energy: -125.340 where: short stacking energy: -60.907 Base-Backbone interact. energy: 0.386 local terms energy: -71.570293 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -15.636 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -174.047534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.047534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.047534 (E_RNA) where: Base-Base interactions energy: -106.508 where: short stacking energy: -49.099 Base-Backbone interact. energy: 0.242 local terms energy: -67.781652 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -11.569 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -90.743118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.743118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.743118 (E_RNA) where: Base-Base interactions energy: -33.411 where: short stacking energy: -32.835 Base-Backbone interact. energy: -0.001 local terms energy: -57.331432 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -80.390183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.390183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.390183 (E_RNA) where: Base-Base interactions energy: -32.050 where: short stacking energy: -17.204 Base-Backbone interact. energy: -0.743 local terms energy: -47.597216 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: 6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -102.286282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.286282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.286282 (E_RNA) where: Base-Base interactions energy: -50.548 where: short stacking energy: -37.649 Base-Backbone interact. energy: 1.349 local terms energy: -53.087206 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -9.687 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -9.618 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -77.462347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.462347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.462347 (E_RNA) where: Base-Base interactions energy: -19.353 where: short stacking energy: -19.353 Base-Backbone interact. energy: -0.152 local terms energy: -57.957346 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -73.515230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.515230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.515230 (E_RNA) where: Base-Base interactions energy: -28.927 where: short stacking energy: -18.198 Base-Backbone interact. energy: 0.398 local terms energy: -44.985697 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -220.460685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.460685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.460685 (E_RNA) where: Base-Base interactions energy: -143.410 where: short stacking energy: -63.967 Base-Backbone interact. energy: -0.603 local terms energy: -76.447652 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -214.136462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.136462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.136462 (E_RNA) where: Base-Base interactions energy: -140.379 where: short stacking energy: -63.276 Base-Backbone interact. energy: -0.651 local terms energy: -73.106763 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -203.749901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.749901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.749901 (E_RNA) where: Base-Base interactions energy: -121.654 where: short stacking energy: -59.907 Base-Backbone interact. energy: -0.478 local terms energy: -81.617523 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -187.112724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.112724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.112724 (E_RNA) where: Base-Base interactions energy: -122.874 where: short stacking energy: -49.066 Base-Backbone interact. energy: 0.192 local terms energy: -64.430708 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -12.093 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -179.145897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.145897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.145897 (E_RNA) where: Base-Base interactions energy: -112.334 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.015 local terms energy: -66.796769 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -136.418232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.418232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.418232 (E_RNA) where: Base-Base interactions energy: -76.357 where: short stacking energy: -37.586 Base-Backbone interact. energy: -0.759 local terms energy: -59.301949 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -5.162 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -93.073267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.073267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.073267 (E_RNA) where: Base-Base interactions energy: -42.523 where: short stacking energy: -26.188 Base-Backbone interact. energy: 0.297 local terms energy: -50.846668 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -86.277795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.277795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.277795 (E_RNA) where: Base-Base interactions energy: -35.808 where: short stacking energy: -28.926 Base-Backbone interact. energy: -0.163 local terms energy: -50.306144 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -8.659 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -4.070 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -74.574165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.574165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.574165 (E_RNA) where: Base-Base interactions energy: -24.198 where: short stacking energy: -17.054 Base-Backbone interact. energy: -0.493 local terms energy: -49.883354 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -80.502508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.502508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.502508 (E_RNA) where: Base-Base interactions energy: -21.158 where: short stacking energy: -22.958 Base-Backbone interact. energy: -0.024 local terms energy: -59.320841 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -5.238 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: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -204.189873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.189873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.189873 (E_RNA) where: Base-Base interactions energy: -129.692 where: short stacking energy: -59.690 Base-Backbone interact. energy: -0.002 local terms energy: -74.495638 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -209.492747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.492747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.492747 (E_RNA) where: Base-Base interactions energy: -134.188 where: short stacking energy: -54.740 Base-Backbone interact. energy: -0.389 local terms energy: -74.915247 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -17.821 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -188.577106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.577106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.577106 (E_RNA) where: Base-Base interactions energy: -113.292 where: short stacking energy: -52.795 Base-Backbone interact. energy: -0.042 local terms energy: -75.242959 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -180.373939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.373939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.373939 (E_RNA) where: Base-Base interactions energy: -107.584 where: short stacking energy: -47.371 Base-Backbone interact. energy: -0.094 local terms energy: -72.696034 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -163.749621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.749621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.749621 (E_RNA) where: Base-Base interactions energy: -103.936 where: short stacking energy: -48.973 Base-Backbone interact. energy: -0.217 local terms energy: -59.597326 where: bonds (distance) C4'-P energy: -8.292 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -149.817326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.817326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.817326 (E_RNA) where: Base-Base interactions energy: -99.036 where: short stacking energy: -38.712 Base-Backbone interact. energy: -0.028 local terms energy: -50.754125 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -85.137615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.137615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.137615 (E_RNA) where: Base-Base interactions energy: -34.748 where: short stacking energy: -26.386 Base-Backbone interact. energy: -0.101 local terms energy: -50.289003 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -11.292 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -86.811609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.811609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.811609 (E_RNA) where: Base-Base interactions energy: -29.670 where: short stacking energy: -29.670 Base-Backbone interact. energy: -0.007 local terms energy: -57.133949 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -9.485 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -83.807390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.807390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.807390 (E_RNA) where: Base-Base interactions energy: -33.261 where: short stacking energy: -22.205 Base-Backbone interact. energy: -1.058 local terms energy: -49.487745 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -71.922649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.922649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.922649 (E_RNA) where: Base-Base interactions energy: -23.890 where: short stacking energy: -19.172 Base-Backbone interact. energy: -0.004 local terms energy: -48.028061 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -6.154 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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -208.132204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.132204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.132204 (E_RNA) where: Base-Base interactions energy: -136.020 where: short stacking energy: -65.328 Base-Backbone interact. energy: -0.006 local terms energy: -72.106077 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -198.395992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.395992 (E_RNA) where: Base-Base interactions energy: -129.052 where: short stacking energy: -63.995 Base-Backbone interact. energy: 0.166 local terms energy: -69.509735 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -188.725543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.725543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.725543 (E_RNA) where: Base-Base interactions energy: -120.636 where: short stacking energy: -53.290 Base-Backbone interact. energy: -0.244 local terms energy: -67.845536 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -195.618442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.618442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.618442 (E_RNA) where: Base-Base interactions energy: -127.250 where: short stacking energy: -62.553 Base-Backbone interact. energy: 0.012 local terms energy: -68.381002 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -156.705399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.705399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.705399 (E_RNA) where: Base-Base interactions energy: -91.757 where: short stacking energy: -51.336 Base-Backbone interact. energy: 0.357 local terms energy: -65.305112 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -12.732 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: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -131.677261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.677261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.677261 (E_RNA) where: Base-Base interactions energy: -87.483 where: short stacking energy: -36.934 Base-Backbone interact. energy: -0.010 local terms energy: -44.183397 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -89.454608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.454608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.454608 (E_RNA) where: Base-Base interactions energy: -33.485 where: short stacking energy: -33.126 Base-Backbone interact. energy: -1.076 local terms energy: -54.893644 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -88.951091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.951091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.951091 (E_RNA) where: Base-Base interactions energy: -32.489 where: short stacking energy: -28.438 Base-Backbone interact. energy: 0.509 local terms energy: -56.972012 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -95.129266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.129266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.129266 (E_RNA) where: Base-Base interactions energy: -44.230 where: short stacking energy: -16.212 Base-Backbone interact. energy: -0.254 local terms energy: -50.645149 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -76.545005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.545005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.545005 (E_RNA) where: Base-Base interactions energy: -30.218 where: short stacking energy: -13.743 Base-Backbone interact. energy: -0.113 local terms energy: -46.214114 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: 4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -195.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.331052 (E_RNA) where: Base-Base interactions energy: -127.236 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.001 local terms energy: -68.093975 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -16.590 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: 252 Temperature: 0.950000 Total energy: -199.970272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.970272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.970272 (E_RNA) where: Base-Base interactions energy: -120.630 where: short stacking energy: -55.835 Base-Backbone interact. energy: -0.001 local terms energy: -79.339074 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.457 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -193.767118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.767118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.767118 (E_RNA) where: Base-Base interactions energy: -132.682 where: short stacking energy: -50.296 Base-Backbone interact. energy: -0.211 local terms energy: -60.874101 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -177.127806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.127806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.127806 (E_RNA) where: Base-Base interactions energy: -106.736 where: short stacking energy: -57.923 Base-Backbone interact. energy: -0.014 local terms energy: -70.378278 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -22.901 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -174.125661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.125661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.125661 (E_RNA) where: Base-Base interactions energy: -109.320 where: short stacking energy: -45.870 Base-Backbone interact. energy: -0.983 local terms energy: -63.822107 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -172.165902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.165902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.165902 (E_RNA) where: Base-Base interactions energy: -106.535 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.006 local terms energy: -65.624098 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -17.855 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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -84.860722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.860722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.860722 (E_RNA) where: Base-Base interactions energy: -29.945 where: short stacking energy: -29.945 Base-Backbone interact. energy: -0.157 local terms energy: -54.758673 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -76.389456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.389456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.389456 (E_RNA) where: Base-Base interactions energy: -18.632 where: short stacking energy: -7.888 Base-Backbone interact. energy: -0.196 local terms energy: -57.561771 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -90.030683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.030683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.030683 (E_RNA) where: Base-Base interactions energy: -36.668 where: short stacking energy: -24.101 Base-Backbone interact. energy: -0.065 local terms energy: -53.297857 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -71.816261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.816261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.816261 (E_RNA) where: Base-Base interactions energy: -24.511 where: short stacking energy: -20.370 Base-Backbone interact. energy: -0.007 local terms energy: -47.298628 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -195.037169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.037169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.037169 (E_RNA) where: Base-Base interactions energy: -123.989 where: short stacking energy: -62.570 Base-Backbone interact. energy: -0.136 local terms energy: -70.911808 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -14.997 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: 253 Temperature: 0.950000 Total energy: -204.503553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.503553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.503553 (E_RNA) where: Base-Base interactions energy: -123.929 where: short stacking energy: -51.621 Base-Backbone interact. energy: -0.002 local terms energy: -80.571887 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -20.656 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: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -192.281735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.281735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.281735 (E_RNA) where: Base-Base interactions energy: -117.571 where: short stacking energy: -56.190 Base-Backbone interact. energy: -0.142 local terms energy: -74.568406 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -16.538 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -172.034487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.034487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.034487 (E_RNA) where: Base-Base interactions energy: -104.533 where: short stacking energy: -47.320 Base-Backbone interact. energy: -0.120 local terms energy: -67.381091 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -172.371937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.371937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.371937 (E_RNA) where: Base-Base interactions energy: -103.331 where: short stacking energy: -48.853 Base-Backbone interact. energy: 0.489 local terms energy: -69.529988 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -16.537 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -180.869217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.869217 (E_RNA) where: Base-Base interactions energy: -119.187 where: short stacking energy: -51.047 Base-Backbone interact. energy: -0.124 local terms energy: -61.558618 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -10.864 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -84.167538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.167538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.167538 (E_RNA) where: Base-Base interactions energy: -35.637 where: short stacking energy: -34.307 Base-Backbone interact. energy: -0.042 local terms energy: -48.488131 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: 0.534 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -80.390996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.390996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.390996 (E_RNA) where: Base-Base interactions energy: -33.279 where: short stacking energy: -33.279 Base-Backbone interact. energy: -0.138 local terms energy: -46.974220 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -71.561329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.561329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.561329 (E_RNA) where: Base-Base interactions energy: -34.198 where: short stacking energy: -15.055 Base-Backbone interact. energy: 0.238 local terms energy: -37.601802 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -6.962 flat angles P-C4'-P energy: -2.165 tors. eta vs tors. theta energy: -0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -66.093314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.093314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.093314 (E_RNA) where: Base-Base interactions energy: -19.525 where: short stacking energy: -17.290 Base-Backbone interact. energy: -0.147 local terms energy: -46.420913 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -7.285 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -196.079976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.079976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.079976 (E_RNA) where: Base-Base interactions energy: -122.172 where: short stacking energy: -57.608 Base-Backbone interact. energy: -0.000 local terms energy: -73.907860 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -194.276904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.276904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.276904 (E_RNA) where: Base-Base interactions energy: -118.830 where: short stacking energy: -51.196 Base-Backbone interact. energy: -0.535 local terms energy: -74.912343 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -12.753 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: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -206.557535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.557535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.557535 (E_RNA) where: Base-Base interactions energy: -133.081 where: short stacking energy: -55.665 Base-Backbone interact. energy: -1.140 local terms energy: -72.336174 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -17.421 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -179.677353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.677353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.677353 (E_RNA) where: Base-Base interactions energy: -114.046 where: short stacking energy: -41.382 Base-Backbone interact. energy: -0.100 local terms energy: -65.530976 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -180.842338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.842338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.842338 (E_RNA) where: Base-Base interactions energy: -120.119 where: short stacking energy: -53.917 Base-Backbone interact. energy: -0.291 local terms energy: -60.432227 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -176.340335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.340335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.340335 (E_RNA) where: Base-Base interactions energy: -110.572 where: short stacking energy: -61.548 Base-Backbone interact. energy: 0.417 local terms energy: -66.184948 where: bonds (distance) C4'-P energy: -8.225 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -102.471618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.471618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.471618 (E_RNA) where: Base-Base interactions energy: -42.904 where: short stacking energy: -42.756 Base-Backbone interact. energy: -0.004 local terms energy: -59.563785 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -77.551930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.551930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.551930 (E_RNA) where: Base-Base interactions energy: -32.130 where: short stacking energy: -17.175 Base-Backbone interact. energy: -0.045 local terms energy: -45.376891 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -9.641 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -70.988147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.988147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.988147 (E_RNA) where: Base-Base interactions energy: -27.242 where: short stacking energy: -15.574 Base-Backbone interact. energy: -0.305 local terms energy: -43.441551 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -66.536370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.536370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.536370 (E_RNA) where: Base-Base interactions energy: -24.849 where: short stacking energy: -13.573 Base-Backbone interact. energy: -0.698 local terms energy: -40.989286 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -7.885 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: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -209.047891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.047891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.047891 (E_RNA) where: Base-Base interactions energy: -133.784 where: short stacking energy: -67.595 Base-Backbone interact. energy: 1.585 local terms energy: -76.849527 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -18.844 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -206.915019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.915019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.915019 (E_RNA) where: Base-Base interactions energy: -141.977 where: short stacking energy: -48.647 Base-Backbone interact. energy: -1.361 local terms energy: -63.577059 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -199.584330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.584330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.584330 (E_RNA) where: Base-Base interactions energy: -122.577 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.025 local terms energy: -76.982397 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -12.169 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -182.370059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.370059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.370059 (E_RNA) where: Base-Base interactions energy: -123.111 where: short stacking energy: -50.154 Base-Backbone interact. energy: -0.212 local terms energy: -59.047737 where: bonds (distance) C4'-P energy: -4.584 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -183.887337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.887337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.887337 (E_RNA) where: Base-Base interactions energy: -114.452 where: short stacking energy: -53.298 Base-Backbone interact. energy: 1.258 local terms energy: -70.693715 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -13.245 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -163.298949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.298949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.298949 (E_RNA) where: Base-Base interactions energy: -107.836 where: short stacking energy: -48.294 Base-Backbone interact. energy: -0.217 local terms energy: -55.246388 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -96.029857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.029857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.029857 (E_RNA) where: Base-Base interactions energy: -44.355 where: short stacking energy: -24.271 Base-Backbone interact. energy: 0.159 local terms energy: -51.834600 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -10.565 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -77.939594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.939594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.939594 (E_RNA) where: Base-Base interactions energy: -35.650 where: short stacking energy: -25.048 Base-Backbone interact. energy: -0.608 local terms energy: -41.681913 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -3.265 tors. eta vs tors. theta energy: 2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -74.777840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.777840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.777840 (E_RNA) where: Base-Base interactions energy: -38.941 where: short stacking energy: -17.678 Base-Backbone interact. energy: -0.246 local terms energy: -35.590998 where: bonds (distance) C4'-P energy: -8.721 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: 5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -76.790938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.790938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.790938 (E_RNA) where: Base-Base interactions energy: -27.336 where: short stacking energy: -23.854 Base-Backbone interact. energy: -0.065 local terms energy: -49.390045 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -6.601 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -210.994388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.994388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.994388 (E_RNA) where: Base-Base interactions energy: -138.857 where: short stacking energy: -55.178 Base-Backbone interact. energy: -0.589 local terms energy: -71.548146 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -20.634 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -205.065199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.065199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.065199 (E_RNA) where: Base-Base interactions energy: -125.463 where: short stacking energy: -64.718 Base-Backbone interact. energy: 0.450 local terms energy: -80.052153 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -200.182061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.182061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.182061 (E_RNA) where: Base-Base interactions energy: -128.281 where: short stacking energy: -60.125 Base-Backbone interact. energy: -0.004 local terms energy: -71.897719 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -184.124968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.124968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.124968 (E_RNA) where: Base-Base interactions energy: -112.265 where: short stacking energy: -54.294 Base-Backbone interact. energy: -0.141 local terms energy: -71.719198 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -170.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.585452 (E_RNA) where: Base-Base interactions energy: -101.362 where: short stacking energy: -46.455 Base-Backbone interact. energy: -0.017 local terms energy: -69.206477 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -154.718317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.718317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.718317 (E_RNA) where: Base-Base interactions energy: -97.564 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.052 local terms energy: -57.102179 where: bonds (distance) C4'-P energy: -7.648 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -105.746828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.746828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.746828 (E_RNA) where: Base-Base interactions energy: -53.887 where: short stacking energy: -30.826 Base-Backbone interact. energy: -0.370 local terms energy: -51.490514 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -74.808323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.808323 (E_RNA) where: Base-Base interactions energy: -32.257 where: short stacking energy: -16.066 Base-Backbone interact. energy: -0.613 local terms energy: -41.938069 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: 4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -86.498044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.498044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.498044 (E_RNA) where: Base-Base interactions energy: -32.978 where: short stacking energy: -22.618 Base-Backbone interact. energy: -0.251 local terms energy: -53.269225 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -2.525 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -68.373309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.373309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.373309 (E_RNA) where: Base-Base interactions energy: -17.652 where: short stacking energy: -17.652 Base-Backbone interact. energy: -0.007 local terms energy: -50.715000 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: 3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -204.371513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.371513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.371513 (E_RNA) where: Base-Base interactions energy: -133.929 where: short stacking energy: -59.907 Base-Backbone interact. energy: -0.392 local terms energy: -70.050057 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -17.947 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -203.450891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.450891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.450891 (E_RNA) where: Base-Base interactions energy: -128.890 where: short stacking energy: -62.096 Base-Backbone interact. energy: 0.030 local terms energy: -74.590879 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -16.904 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: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -196.591642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.591642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.591642 (E_RNA) where: Base-Base interactions energy: -122.022 where: short stacking energy: -58.233 Base-Backbone interact. energy: -0.029 local terms energy: -74.540321 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -176.691776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.691776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.691776 (E_RNA) where: Base-Base interactions energy: -114.549 where: short stacking energy: -46.581 Base-Backbone interact. energy: -0.200 local terms energy: -61.943325 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -10.556 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -151.493449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.493449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.493449 (E_RNA) where: Base-Base interactions energy: -94.485 where: short stacking energy: -51.507 Base-Backbone interact. energy: -0.204 local terms energy: -56.804595 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -12.406 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -165.703597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.703597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.703597 (E_RNA) where: Base-Base interactions energy: -111.423 where: short stacking energy: -46.877 Base-Backbone interact. energy: -0.216 local terms energy: -54.065080 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -95.943998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.943998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.943998 (E_RNA) where: Base-Base interactions energy: -43.129 where: short stacking energy: -30.519 Base-Backbone interact. energy: -0.185 local terms energy: -52.629229 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -84.030171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.030171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.030171 (E_RNA) where: Base-Base interactions energy: -37.867 where: short stacking energy: -29.167 Base-Backbone interact. energy: -0.013 local terms energy: -46.150304 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -10.187 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -71.927542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.927542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.927542 (E_RNA) where: Base-Base interactions energy: -23.796 where: short stacking energy: -22.681 Base-Backbone interact. energy: -0.253 local terms energy: -47.878550 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -71.517795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.517795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.517795 (E_RNA) where: Base-Base interactions energy: -25.611 where: short stacking energy: -22.721 Base-Backbone interact. energy: -0.263 local terms energy: -45.643489 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: 0.524 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -213.911712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.911712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911712 (E_RNA) where: Base-Base interactions energy: -133.258 where: short stacking energy: -64.617 Base-Backbone interact. energy: -0.014 local terms energy: -80.640293 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -210.354496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.354496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.354496 (E_RNA) where: Base-Base interactions energy: -144.989 where: short stacking energy: -46.649 Base-Backbone interact. energy: -0.963 local terms energy: -64.401767 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -186.924389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.924389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.924389 (E_RNA) where: Base-Base interactions energy: -120.118 where: short stacking energy: -52.427 Base-Backbone interact. energy: -0.137 local terms energy: -66.669536 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -192.222169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.222169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.222169 (E_RNA) where: Base-Base interactions energy: -120.871 where: short stacking energy: -55.034 Base-Backbone interact. energy: -0.032 local terms energy: -71.318424 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -174.738549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.738549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.738549 (E_RNA) where: Base-Base interactions energy: -103.985 where: short stacking energy: -51.855 Base-Backbone interact. energy: -0.039 local terms energy: -70.715212 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -185.769949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.769949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.769949 (E_RNA) where: Base-Base interactions energy: -116.062 where: short stacking energy: -57.679 Base-Backbone interact. energy: -1.133 local terms energy: -68.575380 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -79.730114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.730114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.730114 (E_RNA) where: Base-Base interactions energy: -37.091 where: short stacking energy: -28.786 Base-Backbone interact. energy: -0.362 local terms energy: -42.277213 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -4.152 flat angles P-C4'-P energy: -2.585 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -79.495395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.495395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.495395 (E_RNA) where: Base-Base interactions energy: -32.373 where: short stacking energy: -20.991 Base-Backbone interact. energy: -0.069 local terms energy: -47.053404 where: bonds (distance) C4'-P energy: -8.170 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -9.073 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -67.170109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.170109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.170109 (E_RNA) where: Base-Base interactions energy: -25.970 where: short stacking energy: -22.513 Base-Backbone interact. energy: -0.166 local terms energy: -41.033921 where: bonds (distance) C4'-P energy: -8.071 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -2.355 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -72.871573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.871573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.871573 (E_RNA) where: Base-Base interactions energy: -17.109 where: short stacking energy: -17.109 Base-Backbone interact. energy: -0.053 local terms energy: -55.709645 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -4.822 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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -210.814040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.814040 (E_RNA) where: Base-Base interactions energy: -134.145 where: short stacking energy: -68.878 Base-Backbone interact. energy: -0.002 local terms energy: -76.666890 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -196.905140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.905140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.905140 (E_RNA) where: Base-Base interactions energy: -135.249 where: short stacking energy: -50.579 Base-Backbone interact. energy: 1.228 local terms energy: -62.883953 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -198.234024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.234024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.234024 (E_RNA) where: Base-Base interactions energy: -125.618 where: short stacking energy: -62.305 Base-Backbone interact. energy: -0.596 local terms energy: -72.019930 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -187.350437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.350437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.350437 (E_RNA) where: Base-Base interactions energy: -122.316 where: short stacking energy: -52.240 Base-Backbone interact. energy: -0.096 local terms energy: -64.937900 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -185.062995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.062995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.062995 (E_RNA) where: Base-Base interactions energy: -122.301 where: short stacking energy: -55.322 Base-Backbone interact. energy: -0.041 local terms energy: -62.720932 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -10.887 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -12.358 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -165.534521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.534521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.534521 (E_RNA) where: Base-Base interactions energy: -104.233 where: short stacking energy: -50.072 Base-Backbone interact. energy: -1.836 local terms energy: -59.465277 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -87.346857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.346857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.346857 (E_RNA) where: Base-Base interactions energy: -35.988 where: short stacking energy: -34.735 Base-Backbone interact. energy: -0.062 local terms energy: -51.296690 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -1.891 tors. eta vs tors. theta energy: -9.898 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: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -77.305355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.305355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.305355 (E_RNA) where: Base-Base interactions energy: -26.370 where: short stacking energy: -26.370 Base-Backbone interact. energy: -0.621 local terms energy: -50.314190 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -8.472 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: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -77.613630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.613630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.613630 (E_RNA) where: Base-Base interactions energy: -37.454 where: short stacking energy: -21.092 Base-Backbone interact. energy: 0.900 local terms energy: -41.059988 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -75.502180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.502180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.502180 (E_RNA) where: Base-Base interactions energy: -22.931 where: short stacking energy: -22.893 Base-Backbone interact. energy: -0.020 local terms energy: -52.551170 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -201.650832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.650832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.650832 (E_RNA) where: Base-Base interactions energy: -128.352 where: short stacking energy: -57.756 Base-Backbone interact. energy: -0.302 local terms energy: -72.997326 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -17.033 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -198.443485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.443485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.443485 (E_RNA) where: Base-Base interactions energy: -124.850 where: short stacking energy: -57.799 Base-Backbone interact. energy: 0.218 local terms energy: -73.811209 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -183.517099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.517099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.517099 (E_RNA) where: Base-Base interactions energy: -113.297 where: short stacking energy: -57.620 Base-Backbone interact. energy: 0.076 local terms energy: -70.295624 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -195.892822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.892822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.892822 (E_RNA) where: Base-Base interactions energy: -126.811 where: short stacking energy: -62.040 Base-Backbone interact. energy: 0.263 local terms energy: -69.344366 where: bonds (distance) C4'-P energy: -9.535 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -11.524 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -160.609982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.609982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.609982 (E_RNA) where: Base-Base interactions energy: -100.111 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.095 local terms energy: -60.404284 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -15.895 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -181.584470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.584470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.584470 (E_RNA) where: Base-Base interactions energy: -113.983 where: short stacking energy: -49.320 Base-Backbone interact. energy: -0.008 local terms energy: -67.593081 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -15.622 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -78.514521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.514521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.514521 (E_RNA) where: Base-Base interactions energy: -27.905 where: short stacking energy: -26.394 Base-Backbone interact. energy: -0.156 local terms energy: -50.454383 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -84.003132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.003132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.003132 (E_RNA) where: Base-Base interactions energy: -27.463 where: short stacking energy: -27.463 Base-Backbone interact. energy: -0.000 local terms energy: -56.540073 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -77.550588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.550588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.550588 (E_RNA) where: Base-Base interactions energy: -32.583 where: short stacking energy: -12.058 Base-Backbone interact. energy: -0.102 local terms energy: -44.866026 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: 3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -73.442334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.442334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.442334 (E_RNA) where: Base-Base interactions energy: -26.889 where: short stacking energy: -21.464 Base-Backbone interact. energy: 0.181 local terms energy: -46.734523 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -4.822 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -1.973 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: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -207.116794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.116794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.116794 (E_RNA) where: Base-Base interactions energy: -134.167 where: short stacking energy: -63.865 Base-Backbone interact. energy: -0.294 local terms energy: -72.655458 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -198.529770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.529770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.529770 (E_RNA) where: Base-Base interactions energy: -126.303 where: short stacking energy: -63.059 Base-Backbone interact. energy: -0.019 local terms energy: -72.207452 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -195.595906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.595906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.595906 (E_RNA) where: Base-Base interactions energy: -119.515 where: short stacking energy: -51.046 Base-Backbone interact. energy: -0.006 local terms energy: -76.074976 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -195.158124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.158124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.158124 (E_RNA) where: Base-Base interactions energy: -122.537 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.049 local terms energy: -72.572557 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -22.460 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -178.418609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.418609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.418609 (E_RNA) where: Base-Base interactions energy: -112.350 where: short stacking energy: -52.022 Base-Backbone interact. energy: -0.501 local terms energy: -65.567801 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -176.950955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.950955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.950955 (E_RNA) where: Base-Base interactions energy: -111.846 where: short stacking energy: -50.377 Base-Backbone interact. energy: -0.562 local terms energy: -64.542587 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -82.098050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.098050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.098050 (E_RNA) where: Base-Base interactions energy: -31.802 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.132 local terms energy: -50.164363 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -8.840 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -81.347111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.347111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.347111 (E_RNA) where: Base-Base interactions energy: -21.120 where: short stacking energy: -19.420 Base-Backbone interact. energy: -0.954 local terms energy: -59.272681 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -71.010021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.010021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.010021 (E_RNA) where: Base-Base interactions energy: -27.287 where: short stacking energy: -19.721 Base-Backbone interact. energy: -0.416 local terms energy: -43.306388 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: 4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -69.888879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.888879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.888879 (E_RNA) where: Base-Base interactions energy: -22.063 where: short stacking energy: -14.926 Base-Backbone interact. energy: -0.235 local terms energy: -47.591126 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -194.568164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.568164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.568164 (E_RNA) where: Base-Base interactions energy: -126.370 where: short stacking energy: -51.880 Base-Backbone interact. energy: -0.028 local terms energy: -68.170456 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -15.678 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -187.611073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.611073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.611073 (E_RNA) where: Base-Base interactions energy: -126.217 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.005 local terms energy: -61.389194 where: bonds (distance) C4'-P energy: -8.026 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -193.949915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.949915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.949915 (E_RNA) where: Base-Base interactions energy: -122.216 where: short stacking energy: -54.961 Base-Backbone interact. energy: -0.054 local terms energy: -71.679903 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -4.928 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -174.266793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.266793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.266793 (E_RNA) where: Base-Base interactions energy: -103.982 where: short stacking energy: -50.479 Base-Backbone interact. energy: -0.014 local terms energy: -70.270942 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -166.728631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.728631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.728631 (E_RNA) where: Base-Base interactions energy: -100.972 where: short stacking energy: -55.355 Base-Backbone interact. energy: -0.681 local terms energy: -65.075928 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -11.335 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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -179.404322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.404322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.404322 (E_RNA) where: Base-Base interactions energy: -115.935 where: short stacking energy: -58.005 Base-Backbone interact. energy: -0.200 local terms energy: -63.269180 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -87.755449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.755449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.755449 (E_RNA) where: Base-Base interactions energy: -33.554 where: short stacking energy: -22.390 Base-Backbone interact. energy: -0.081 local terms energy: -54.120470 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -95.719530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.719530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.719530 (E_RNA) where: Base-Base interactions energy: -39.041 where: short stacking energy: -23.230 Base-Backbone interact. energy: -0.012 local terms energy: -56.666417 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -9.879 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -76.859806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.859806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.859806 (E_RNA) where: Base-Base interactions energy: -25.345 where: short stacking energy: -15.656 Base-Backbone interact. energy: -0.084 local terms energy: -51.430823 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -76.765302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.765302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.765302 (E_RNA) where: Base-Base interactions energy: -27.844 where: short stacking energy: -26.234 Base-Backbone interact. energy: -0.065 local terms energy: -48.856650 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -179.094425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.094425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.094425 (E_RNA) where: Base-Base interactions energy: -114.107 where: short stacking energy: -67.164 Base-Backbone interact. energy: -0.002 local terms energy: -64.984993 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -202.265252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.265252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.265252 (E_RNA) where: Base-Base interactions energy: -130.492 where: short stacking energy: -61.946 Base-Backbone interact. energy: -0.043 local terms energy: -71.729689 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -181.309077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.309077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.309077 (E_RNA) where: Base-Base interactions energy: -113.324 where: short stacking energy: -53.354 Base-Backbone interact. energy: -0.971 local terms energy: -67.013970 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -186.254983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.254983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.254983 (E_RNA) where: Base-Base interactions energy: -117.886 where: short stacking energy: -49.631 Base-Backbone interact. energy: 0.229 local terms energy: -68.597704 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -166.060471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.060471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.060471 (E_RNA) where: Base-Base interactions energy: -100.038 where: short stacking energy: -54.827 Base-Backbone interact. energy: -0.017 local terms energy: -66.006240 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -166.892443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.892443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.892443 (E_RNA) where: Base-Base interactions energy: -100.057 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.179 local terms energy: -66.656873 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -13.572 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -91.554562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.554562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.554562 (E_RNA) where: Base-Base interactions energy: -38.807 where: short stacking energy: -20.602 Base-Backbone interact. energy: 0.319 local terms energy: -53.066828 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -110.714533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.714533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.714533 (E_RNA) where: Base-Base interactions energy: -61.467 where: short stacking energy: -33.366 Base-Backbone interact. energy: -1.001 local terms energy: -48.246877 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -72.307166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.307166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.307166 (E_RNA) where: Base-Base interactions energy: -22.972 where: short stacking energy: -19.045 Base-Backbone interact. energy: 1.705 local terms energy: -51.039533 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -10.693 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -71.825670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.825670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.825670 (E_RNA) where: Base-Base interactions energy: -18.993 where: short stacking energy: -19.699 Base-Backbone interact. energy: -0.199 local terms energy: -52.633973 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -2.843 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: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -212.726254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.726254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.726254 (E_RNA) where: Base-Base interactions energy: -132.204 where: short stacking energy: -61.202 Base-Backbone interact. energy: 1.249 local terms energy: -81.771270 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -19.749 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -183.208760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.208760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.208760 (E_RNA) where: Base-Base interactions energy: -112.576 where: short stacking energy: -56.922 Base-Backbone interact. energy: 0.033 local terms energy: -70.665436 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -205.555214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.555214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.555214 (E_RNA) where: Base-Base interactions energy: -125.019 where: short stacking energy: -62.728 Base-Backbone interact. energy: -0.069 local terms energy: -80.467812 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -196.535784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.535784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.535784 (E_RNA) where: Base-Base interactions energy: -122.366 where: short stacking energy: -65.035 Base-Backbone interact. energy: -0.021 local terms energy: -74.148521 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -20.442 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: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -160.632138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.632138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.632138 (E_RNA) where: Base-Base interactions energy: -91.290 where: short stacking energy: -41.462 Base-Backbone interact. energy: -0.205 local terms energy: -69.136942 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -150.645287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.645287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.645287 (E_RNA) where: Base-Base interactions energy: -93.358 where: short stacking energy: -32.679 Base-Backbone interact. energy: -0.408 local terms energy: -56.879574 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -78.267242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.267242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.267242 (E_RNA) where: Base-Base interactions energy: -34.682 where: short stacking energy: -19.540 Base-Backbone interact. energy: -0.206 local terms energy: -43.379818 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: 1.996 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -78.096736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.096736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.096736 (E_RNA) where: Base-Base interactions energy: -32.418 where: short stacking energy: -23.926 Base-Backbone interact. energy: -0.268 local terms energy: -45.411540 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -0.504 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -91.330430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.330430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.330430 (E_RNA) where: Base-Base interactions energy: -41.167 where: short stacking energy: -28.094 Base-Backbone interact. energy: -0.139 local terms energy: -50.024499 where: bonds (distance) C4'-P energy: -8.730 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -75.345498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.345498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.345498 (E_RNA) where: Base-Base interactions energy: -36.121 where: short stacking energy: -20.327 Base-Backbone interact. energy: -0.205 local terms energy: -39.019778 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -9.495 flat angles P-C4'-P energy: -0.703 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -211.294239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.294239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.294239 (E_RNA) where: Base-Base interactions energy: -133.627 where: short stacking energy: -67.448 Base-Backbone interact. energy: -0.021 local terms energy: -77.646639 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -19.999 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -201.493739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.493739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.493739 (E_RNA) where: Base-Base interactions energy: -135.413 where: short stacking energy: -65.621 Base-Backbone interact. energy: -0.009 local terms energy: -66.071432 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -8.974 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -188.804438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.804438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.804438 (E_RNA) where: Base-Base interactions energy: -121.854 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.062 local terms energy: -66.888367 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -174.451510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.451510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.451510 (E_RNA) where: Base-Base interactions energy: -110.583 where: short stacking energy: -52.866 Base-Backbone interact. energy: -0.160 local terms energy: -63.708483 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -15.719 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: 265 Temperature: 1.100000 Total energy: -179.026056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.026056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.026056 (E_RNA) where: Base-Base interactions energy: -107.561 where: short stacking energy: -54.191 Base-Backbone interact. energy: -0.030 local terms energy: -71.434959 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -149.820879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.820879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.820879 (E_RNA) where: Base-Base interactions energy: -90.611 where: short stacking energy: -34.259 Base-Backbone interact. energy: -0.568 local terms energy: -58.641730 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -90.241676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.241676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.241676 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -29.168 Base-Backbone interact. energy: -0.233 local terms energy: -50.335877 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -88.166859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.166859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.166859 (E_RNA) where: Base-Base interactions energy: -35.757 where: short stacking energy: -26.587 Base-Backbone interact. energy: -0.186 local terms energy: -52.223827 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -80.945806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.945806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.945806 (E_RNA) where: Base-Base interactions energy: -29.164 where: short stacking energy: -25.193 Base-Backbone interact. energy: -0.261 local terms energy: -51.520785 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -11.146 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -88.905421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.905421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.905421 (E_RNA) where: Base-Base interactions energy: -42.983 where: short stacking energy: -16.165 Base-Backbone interact. energy: -0.115 local terms energy: -45.807777 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: 3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -196.014473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.014473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.014473 (E_RNA) where: Base-Base interactions energy: -120.788 where: short stacking energy: -49.464 Base-Backbone interact. energy: -0.165 local terms energy: -75.060799 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -16.186 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -210.057962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.057962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.057962 (E_RNA) where: Base-Base interactions energy: -127.435 where: short stacking energy: -57.618 Base-Backbone interact. energy: -0.056 local terms energy: -82.566329 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -189.708659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.708659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.708659 (E_RNA) where: Base-Base interactions energy: -117.024 where: short stacking energy: -50.274 Base-Backbone interact. energy: -0.396 local terms energy: -72.288649 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -14.771 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -174.875289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.875289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.875289 (E_RNA) where: Base-Base interactions energy: -114.281 where: short stacking energy: -51.171 Base-Backbone interact. energy: 0.215 local terms energy: -60.809836 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -10.833 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: 266 Temperature: 1.100000 Total energy: -180.144405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.144405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.144405 (E_RNA) where: Base-Base interactions energy: -115.430 where: short stacking energy: -45.555 Base-Backbone interact. energy: -0.076 local terms energy: -64.638423 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -159.050338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.050338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.050338 (E_RNA) where: Base-Base interactions energy: -105.743 where: short stacking energy: -48.183 Base-Backbone interact. energy: -0.213 local terms energy: -53.094370 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -12.672 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -93.775225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.775225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.775225 (E_RNA) where: Base-Base interactions energy: -34.749 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.234 local terms energy: -58.792469 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -93.881373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.881373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.881373 (E_RNA) where: Base-Base interactions energy: -43.332 where: short stacking energy: -22.999 Base-Backbone interact. energy: -0.154 local terms energy: -50.394509 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -71.374737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.374737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.374737 (E_RNA) where: Base-Base interactions energy: -22.910 where: short stacking energy: -22.724 Base-Backbone interact. energy: -0.132 local terms energy: -48.332798 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -6.454 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -79.485881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.485881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.485881 (E_RNA) where: Base-Base interactions energy: -28.493 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.312 local terms energy: -50.680377 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -206.600789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.600789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.600789 (E_RNA) where: Base-Base interactions energy: -130.808 where: short stacking energy: -59.893 Base-Backbone interact. energy: -0.013 local terms energy: -75.780152 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -201.213788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.213788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.213788 (E_RNA) where: Base-Base interactions energy: -131.356 where: short stacking energy: -60.720 Base-Backbone interact. energy: -0.028 local terms energy: -69.830149 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -14.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -212.309907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.309907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.309907 (E_RNA) where: Base-Base interactions energy: -134.475 where: short stacking energy: -59.986 Base-Backbone interact. energy: -2.740 local terms energy: -75.094614 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -193.254034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.254034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.254034 (E_RNA) where: Base-Base interactions energy: -125.305 where: short stacking energy: -67.633 Base-Backbone interact. energy: -0.101 local terms energy: -67.848830 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -157.637748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.637748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.637748 (E_RNA) where: Base-Base interactions energy: -102.712 where: short stacking energy: -45.665 Base-Backbone interact. energy: -0.502 local terms energy: -54.424612 where: bonds (distance) C4'-P energy: -3.563 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -113.078324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.078324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.078324 (E_RNA) where: Base-Base interactions energy: -53.301 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.600 local terms energy: -59.176995 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -1.557 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: 267 Temperature: 1.200000 Total energy: -154.889608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.889608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.889608 (E_RNA) where: Base-Base interactions energy: -99.195 where: short stacking energy: -39.775 Base-Backbone interact. energy: -0.448 local terms energy: -55.246344 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -85.243296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.243296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.243296 (E_RNA) where: Base-Base interactions energy: -30.834 where: short stacking energy: -28.678 Base-Backbone interact. energy: -0.003 local terms energy: -54.406808 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -5.836 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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -70.966845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.966845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.966845 (E_RNA) where: Base-Base interactions energy: -15.195 where: short stacking energy: -12.304 Base-Backbone interact. energy: -0.142 local terms energy: -55.629759 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: 0.683 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -80.912964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.912964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.912964 (E_RNA) where: Base-Base interactions energy: -38.344 where: short stacking energy: -8.728 Base-Backbone interact. energy: -0.355 local terms energy: -42.213729 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -209.078090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.078090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.078090 (E_RNA) where: Base-Base interactions energy: -132.341 where: short stacking energy: -58.324 Base-Backbone interact. energy: -0.076 local terms energy: -76.661545 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -187.479138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.479138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.479138 (E_RNA) where: Base-Base interactions energy: -114.717 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.259 local terms energy: -72.502521 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -221.537528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.537528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.537528 (E_RNA) where: Base-Base interactions energy: -146.996 where: short stacking energy: -65.201 Base-Backbone interact. energy: -0.011 local terms energy: -74.530705 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -175.051536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.051536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.051536 (E_RNA) where: Base-Base interactions energy: -112.801 where: short stacking energy: -43.223 Base-Backbone interact. energy: 0.200 local terms energy: -62.449722 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -10.183 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: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -160.362601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.362601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.362601 (E_RNA) where: Base-Base interactions energy: -95.910 where: short stacking energy: -36.641 Base-Backbone interact. energy: -0.408 local terms energy: -64.045385 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -7.931 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: 268 Temperature: 1.150000 Total energy: -100.369132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.369132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.369132 (E_RNA) where: Base-Base interactions energy: -44.594 where: short stacking energy: -24.265 Base-Backbone interact. energy: -0.586 local terms energy: -55.188539 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -3.737 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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -96.361763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.361763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.361763 (E_RNA) where: Base-Base interactions energy: -49.348 where: short stacking energy: -36.265 Base-Backbone interact. energy: 0.213 local terms energy: -47.227080 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -5.730 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -76.152486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.152486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.152486 (E_RNA) where: Base-Base interactions energy: -26.157 where: short stacking energy: -24.695 Base-Backbone interact. energy: 0.192 local terms energy: -50.186697 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -79.646980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.646980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.646980 (E_RNA) where: Base-Base interactions energy: -33.338 where: short stacking energy: -11.979 Base-Backbone interact. energy: -0.131 local terms energy: -46.178533 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -8.056 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -84.549376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.549376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.549376 (E_RNA) where: Base-Base interactions energy: -37.539 where: short stacking energy: -23.151 Base-Backbone interact. energy: -0.246 local terms energy: -46.764104 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -8.802 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -4.768 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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -207.605444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.605444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.605444 (E_RNA) where: Base-Base interactions energy: -133.287 where: short stacking energy: -62.579 Base-Backbone interact. energy: -0.034 local terms energy: -74.283896 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -214.740099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.740099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.740099 (E_RNA) where: Base-Base interactions energy: -149.245 where: short stacking energy: -70.861 Base-Backbone interact. energy: -0.647 local terms energy: -64.847843 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -16.212 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: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -163.085551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.085551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.085551 (E_RNA) where: Base-Base interactions energy: -103.173 where: short stacking energy: -52.853 Base-Backbone interact. energy: -0.024 local terms energy: -59.888184 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -9.694 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -168.496627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.496627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.496627 (E_RNA) where: Base-Base interactions energy: -100.595 where: short stacking energy: -52.952 Base-Backbone interact. energy: -0.007 local terms energy: -67.894168 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -163.373947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.373947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.373947 (E_RNA) where: Base-Base interactions energy: -99.751 where: short stacking energy: -49.213 Base-Backbone interact. energy: -1.785 local terms energy: -61.838821 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -8.970 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -16.301 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -136.852933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.852933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.852933 (E_RNA) where: Base-Base interactions energy: -79.507 where: short stacking energy: -40.504 Base-Backbone interact. energy: -0.004 local terms energy: -57.342031 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -86.801798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.801798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.801798 (E_RNA) where: Base-Base interactions energy: -25.515 where: short stacking energy: -20.422 Base-Backbone interact. energy: -1.154 local terms energy: -60.132698 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -106.464016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.464016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.464016 (E_RNA) where: Base-Base interactions energy: -54.232 where: short stacking energy: -25.658 Base-Backbone interact. energy: 1.075 local terms energy: -53.307274 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -70.571842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.571842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.571842 (E_RNA) where: Base-Base interactions energy: -28.777 where: short stacking energy: -18.089 Base-Backbone interact. energy: 0.320 local terms energy: -42.114239 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: 2.993 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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -77.638517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.638517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.638517 (E_RNA) where: Base-Base interactions energy: -28.020 where: short stacking energy: -26.253 Base-Backbone interact. energy: -0.387 local terms energy: -49.232079 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: -5.269 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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -212.274760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.274760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.274760 (E_RNA) where: Base-Base interactions energy: -141.266 where: short stacking energy: -55.344 Base-Backbone interact. energy: -0.056 local terms energy: -70.953097 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -206.781040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.781040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.781040 (E_RNA) where: Base-Base interactions energy: -128.699 where: short stacking energy: -60.850 Base-Backbone interact. energy: -0.004 local terms energy: -78.077851 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -168.550400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.550400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.550400 (E_RNA) where: Base-Base interactions energy: -101.921 where: short stacking energy: -49.415 Base-Backbone interact. energy: -0.083 local terms energy: -66.546280 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -136.146156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.146156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.146156 (E_RNA) where: Base-Base interactions energy: -77.972 where: short stacking energy: -38.454 Base-Backbone interact. energy: -2.241 local terms energy: -55.933468 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -166.246743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.246743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.246743 (E_RNA) where: Base-Base interactions energy: -101.970 where: short stacking energy: -52.301 Base-Backbone interact. energy: -0.096 local terms energy: -64.180734 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -11.412 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: 270 Temperature: 1.150000 Total energy: -126.602287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.602287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.602287 (E_RNA) where: Base-Base interactions energy: -76.703 where: short stacking energy: -20.529 Base-Backbone interact. energy: -0.139 local terms energy: -49.759577 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -87.844995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.844995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.844995 (E_RNA) where: Base-Base interactions energy: -46.235 where: short stacking energy: -20.761 Base-Backbone interact. energy: -0.311 local terms energy: -41.298383 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -3.313 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -83.309789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.309789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.309789 (E_RNA) where: Base-Base interactions energy: -29.571 where: short stacking energy: -27.949 Base-Backbone interact. energy: -0.114 local terms energy: -53.624714 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -4.027 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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -85.345630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.345630 (E_RNA) where: Base-Base interactions energy: -31.043 where: short stacking energy: -19.287 Base-Backbone interact. energy: -0.302 local terms energy: -54.000863 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -76.480151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.480151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.480151 (E_RNA) where: Base-Base interactions energy: -31.961 where: short stacking energy: -22.932 Base-Backbone interact. energy: 1.722 local terms energy: -46.240930 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -7.822 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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -222.199874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.199874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.199874 (E_RNA) where: Base-Base interactions energy: -148.283 where: short stacking energy: -60.698 Base-Backbone interact. energy: 0.003 local terms energy: -73.919554 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -19.058 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -176.505251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.505251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.505251 (E_RNA) where: Base-Base interactions energy: -111.546 where: short stacking energy: -47.800 Base-Backbone interact. energy: -0.217 local terms energy: -64.742617 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -207.828052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.828052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.828052 (E_RNA) where: Base-Base interactions energy: -135.992 where: short stacking energy: -56.133 Base-Backbone interact. energy: -0.174 local terms energy: -71.662524 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -18.762 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -172.500813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.500813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.500813 (E_RNA) where: Base-Base interactions energy: -111.295 where: short stacking energy: -42.545 Base-Backbone interact. energy: -0.094 local terms energy: -61.111577 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -108.669007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.669007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.669007 (E_RNA) where: Base-Base interactions energy: -49.631 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.161 local terms energy: -58.876812 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -131.455714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.455714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.455714 (E_RNA) where: Base-Base interactions energy: -73.087 where: short stacking energy: -35.352 Base-Backbone interact. energy: -0.305 local terms energy: -58.063954 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -7.267 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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -87.352513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.352513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.352513 (E_RNA) where: Base-Base interactions energy: -39.889 where: short stacking energy: -39.529 Base-Backbone interact. energy: -0.120 local terms energy: -47.343237 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -81.758808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.758808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.758808 (E_RNA) where: Base-Base interactions energy: -36.296 where: short stacking energy: -24.167 Base-Backbone interact. energy: -0.023 local terms energy: -45.439398 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: 2.679 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -82.187687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.187687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.187687 (E_RNA) where: Base-Base interactions energy: -33.371 where: short stacking energy: -20.278 Base-Backbone interact. energy: -0.216 local terms energy: -48.600506 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -77.254003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.254003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.254003 (E_RNA) where: Base-Base interactions energy: -36.016 where: short stacking energy: -20.588 Base-Backbone interact. energy: -1.579 local terms energy: -39.659162 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: 0.126 tors. eta vs tors. theta energy: -2.952 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: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -217.888991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.888991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.888991 (E_RNA) where: Base-Base interactions energy: -139.676 where: short stacking energy: -53.511 Base-Backbone interact. energy: 0.120 local terms energy: -78.333369 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -20.124 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -185.968855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.968855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.968855 (E_RNA) where: Base-Base interactions energy: -116.790 where: short stacking energy: -57.492 Base-Backbone interact. energy: -0.454 local terms energy: -68.725316 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -202.096778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.096778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.096778 (E_RNA) where: Base-Base interactions energy: -135.402 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.295 local terms energy: -66.400557 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -187.811860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.811860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.811860 (E_RNA) where: Base-Base interactions energy: -122.866 where: short stacking energy: -61.882 Base-Backbone interact. energy: -0.379 local terms energy: -64.566060 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -17.282 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: 272 Temperature: 1.100000 Total energy: -144.884366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.884366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.884366 (E_RNA) where: Base-Base interactions energy: -86.895 where: short stacking energy: -30.795 Base-Backbone interact. energy: -0.198 local terms energy: -57.791049 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -96.293470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.293470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.293470 (E_RNA) where: Base-Base interactions energy: -36.412 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.194 local terms energy: -59.687049 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -10.425 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -9.235 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: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -98.356449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.356449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.356449 (E_RNA) where: Base-Base interactions energy: -38.578 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.116 local terms energy: -59.663093 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -76.345579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.345579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.345579 (E_RNA) where: Base-Base interactions energy: -19.795 where: short stacking energy: -10.467 Base-Backbone interact. energy: -0.079 local terms energy: -56.471127 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -92.359345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.359345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.359345 (E_RNA) where: Base-Base interactions energy: -46.233 where: short stacking energy: -25.933 Base-Backbone interact. energy: -0.449 local terms energy: -45.678072 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -9.856 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -3.257 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -80.107861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.107861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.107861 (E_RNA) where: Base-Base interactions energy: -30.499 where: short stacking energy: -23.791 Base-Backbone interact. energy: -0.110 local terms energy: -49.498957 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -2.654 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -222.378021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.378021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.378021 (E_RNA) where: Base-Base interactions energy: -148.020 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.243 local terms energy: -74.114905 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -198.411516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.411516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.411516 (E_RNA) where: Base-Base interactions energy: -120.482 where: short stacking energy: -63.992 Base-Backbone interact. energy: -0.001 local terms energy: -77.928744 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -19.635 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: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -190.743977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.743977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.743977 (E_RNA) where: Base-Base interactions energy: -122.720 where: short stacking energy: -59.969 Base-Backbone interact. energy: 2.022 local terms energy: -70.045613 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -183.547228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.547228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.547228 (E_RNA) where: Base-Base interactions energy: -117.798 where: short stacking energy: -47.213 Base-Backbone interact. energy: -0.254 local terms energy: -65.494820 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -172.901671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.901671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.901671 (E_RNA) where: Base-Base interactions energy: -109.457 where: short stacking energy: -40.291 Base-Backbone interact. energy: -0.233 local terms energy: -63.211770 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -85.877587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.877587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.877587 (E_RNA) where: Base-Base interactions energy: -30.189 where: short stacking energy: -30.389 Base-Backbone interact. energy: 0.536 local terms energy: -56.224206 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -85.562120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.562120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.562120 (E_RNA) where: Base-Base interactions energy: -31.424 where: short stacking energy: -15.429 Base-Backbone interact. energy: -0.122 local terms energy: -54.016545 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -5.981 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: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -78.051517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.051517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.051517 (E_RNA) where: Base-Base interactions energy: -27.367 where: short stacking energy: -27.467 Base-Backbone interact. energy: -0.006 local terms energy: -50.678671 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -6.812 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -76.937870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.937870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.937870 (E_RNA) where: Base-Base interactions energy: -36.814 where: short stacking energy: -15.044 Base-Backbone interact. energy: -0.360 local terms energy: -39.763725 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -9.392 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -75.703128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.703128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.703128 (E_RNA) where: Base-Base interactions energy: -23.973 where: short stacking energy: -21.896 Base-Backbone interact. energy: -0.188 local terms energy: -51.542104 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -222.072567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.072567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.072567 (E_RNA) where: Base-Base interactions energy: -144.750 where: short stacking energy: -66.157 Base-Backbone interact. energy: -1.409 local terms energy: -75.913483 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -12.476 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: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -203.950677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.950677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.950677 (E_RNA) where: Base-Base interactions energy: -126.481 where: short stacking energy: -65.396 Base-Backbone interact. energy: -0.005 local terms energy: -77.463754 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -17.094 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -161.986984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.986984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.986984 (E_RNA) where: Base-Base interactions energy: -98.584 where: short stacking energy: -40.692 Base-Backbone interact. energy: -0.158 local terms energy: -63.245425 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -177.631660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.631660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.631660 (E_RNA) where: Base-Base interactions energy: -107.910 where: short stacking energy: -48.416 Base-Backbone interact. energy: -0.054 local terms energy: -69.667890 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -149.743376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.743376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.743376 (E_RNA) where: Base-Base interactions energy: -89.528 where: short stacking energy: -45.815 Base-Backbone interact. energy: -0.122 local terms energy: -60.093061 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -86.577475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.577475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.577475 (E_RNA) where: Base-Base interactions energy: -33.874 where: short stacking energy: -12.210 Base-Backbone interact. energy: 1.171 local terms energy: -53.874065 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -90.827546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.827546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.827546 (E_RNA) where: Base-Base interactions energy: -32.733 where: short stacking energy: -32.733 Base-Backbone interact. energy: -0.016 local terms energy: -58.078039 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -7.965 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -82.208671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.208671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.208671 (E_RNA) where: Base-Base interactions energy: -21.058 where: short stacking energy: -21.058 Base-Backbone interact. energy: -0.132 local terms energy: -61.019335 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -5.714 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: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -78.464353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.464353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.464353 (E_RNA) where: Base-Base interactions energy: -28.422 where: short stacking energy: -24.326 Base-Backbone interact. energy: 0.528 local terms energy: -50.570220 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -6.933 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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -70.082749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.082749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.082749 (E_RNA) where: Base-Base interactions energy: -23.338 where: short stacking energy: -19.226 Base-Backbone interact. energy: 0.107 local terms energy: -46.852197 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -9.685 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -213.819852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.819852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.819852 (E_RNA) where: Base-Base interactions energy: -132.841 where: short stacking energy: -66.262 Base-Backbone interact. energy: -0.003 local terms energy: -80.975987 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -205.263220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.263220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.263220 (E_RNA) where: Base-Base interactions energy: -128.383 where: short stacking energy: -60.554 Base-Backbone interact. energy: -0.214 local terms energy: -76.666058 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -175.485687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.485687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.485687 (E_RNA) where: Base-Base interactions energy: -120.212 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.188 local terms energy: -55.085549 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -165.728661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.728661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.728661 (E_RNA) where: Base-Base interactions energy: -101.413 where: short stacking energy: -34.788 Base-Backbone interact. energy: -0.365 local terms energy: -63.951107 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -174.017505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.017505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.017505 (E_RNA) where: Base-Base interactions energy: -110.833 where: short stacking energy: -49.571 Base-Backbone interact. energy: -0.149 local terms energy: -63.034872 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -99.948456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.948456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.948456 (E_RNA) where: Base-Base interactions energy: -42.075 where: short stacking energy: -28.886 Base-Backbone interact. energy: -1.900 local terms energy: -55.972858 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -75.039414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.039414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.039414 (E_RNA) where: Base-Base interactions energy: -21.692 where: short stacking energy: -21.692 Base-Backbone interact. energy: -0.171 local terms energy: -53.176628 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -9.258 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: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -85.213608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.213608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.213608 (E_RNA) where: Base-Base interactions energy: -30.364 where: short stacking energy: -23.047 Base-Backbone interact. energy: -0.536 local terms energy: -54.313574 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -3.328 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -76.927145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.927145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.927145 (E_RNA) where: Base-Base interactions energy: -30.248 where: short stacking energy: -30.248 Base-Backbone interact. energy: -0.167 local terms energy: -46.512689 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -84.322979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.322979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.322979 (E_RNA) where: Base-Base interactions energy: -43.898 where: short stacking energy: -26.091 Base-Backbone interact. energy: -0.102 local terms energy: -40.323631 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -9.643 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -204.292818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.292818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.292818 (E_RNA) where: Base-Base interactions energy: -141.805 where: short stacking energy: -55.681 Base-Backbone interact. energy: -0.141 local terms energy: -62.346993 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -192.704989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.704989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.704989 (E_RNA) where: Base-Base interactions energy: -118.587 where: short stacking energy: -61.004 Base-Backbone interact. energy: -0.759 local terms energy: -73.358605 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -16.481 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -169.899814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.899814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.899814 (E_RNA) where: Base-Base interactions energy: -99.218 where: short stacking energy: -50.709 Base-Backbone interact. energy: -0.084 local terms energy: -70.598060 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -15.592 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -181.041963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.041963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.041963 (E_RNA) where: Base-Base interactions energy: -110.686 where: short stacking energy: -52.623 Base-Backbone interact. energy: -0.005 local terms energy: -70.351671 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -161.453064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.453064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.453064 (E_RNA) where: Base-Base interactions energy: -105.143 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.361 local terms energy: -55.949233 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -107.386555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.386555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.386555 (E_RNA) where: Base-Base interactions energy: -51.897 where: short stacking energy: -23.861 Base-Backbone interact. energy: -0.073 local terms energy: -55.416130 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -9.033 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -10.585 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -83.740747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.740747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.740747 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -15.798 Base-Backbone interact. energy: -0.556 local terms energy: -45.726326 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -7.647 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: 276 Temperature: 1.250000 Total energy: -75.478760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.478760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.478760 (E_RNA) where: Base-Base interactions energy: -28.492 where: short stacking energy: -8.870 Base-Backbone interact. energy: 0.078 local terms energy: -47.064990 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: 2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -89.263233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.263233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.263233 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -22.582 Base-Backbone interact. energy: -0.011 local terms energy: -45.910760 where: bonds (distance) C4'-P energy: -5.545 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -3.643 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -75.595203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.595203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.595203 (E_RNA) where: Base-Base interactions energy: -30.569 where: short stacking energy: -18.932 Base-Backbone interact. energy: 2.103 local terms energy: -47.129246 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -1.557 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: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -210.281732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.281732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.281732 (E_RNA) where: Base-Base interactions energy: -148.711 where: short stacking energy: -44.093 Base-Backbone interact. energy: -0.526 local terms energy: -61.044530 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -210.970712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.970712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.970712 (E_RNA) where: Base-Base interactions energy: -137.943 where: short stacking energy: -56.480 Base-Backbone interact. energy: -0.271 local terms energy: -72.756093 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -12.888 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -170.814323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.814323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.814323 (E_RNA) where: Base-Base interactions energy: -101.179 where: short stacking energy: -48.111 Base-Backbone interact. energy: -0.135 local terms energy: -69.500384 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -176.819780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.819780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.819780 (E_RNA) where: Base-Base interactions energy: -109.658 where: short stacking energy: -55.976 Base-Backbone interact. energy: -0.100 local terms energy: -67.062144 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -15.220 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -166.415961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.415961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.415961 (E_RNA) where: Base-Base interactions energy: -112.813 where: short stacking energy: -45.659 Base-Backbone interact. energy: -0.108 local terms energy: -53.494869 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -120.015871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.015871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.015871 (E_RNA) where: Base-Base interactions energy: -75.274 where: short stacking energy: -27.311 Base-Backbone interact. energy: 0.268 local terms energy: -45.009604 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -5.683 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: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -98.045206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.045206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.045206 (E_RNA) where: Base-Base interactions energy: -52.739 where: short stacking energy: -23.457 Base-Backbone interact. energy: -0.294 local terms energy: -45.012411 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -7.263 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -84.020573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.020573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.020573 (E_RNA) where: Base-Base interactions energy: -30.807 where: short stacking energy: -29.605 Base-Backbone interact. energy: -0.459 local terms energy: -52.754021 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -6.441 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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -84.538288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.538288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.538288 (E_RNA) where: Base-Base interactions energy: -39.751 where: short stacking energy: -25.399 Base-Backbone interact. energy: -0.144 local terms energy: -44.642647 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -4.323 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -80.529631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.529631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.529631 (E_RNA) where: Base-Base interactions energy: -19.947 where: short stacking energy: -19.947 Base-Backbone interact. energy: -0.049 local terms energy: -60.533313 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -211.600037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.600037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.600037 (E_RNA) where: Base-Base interactions energy: -141.007 where: short stacking energy: -42.872 Base-Backbone interact. energy: -1.036 local terms energy: -69.557216 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -11.535 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: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -189.811309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.811309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.811309 (E_RNA) where: Base-Base interactions energy: -125.125 where: short stacking energy: -50.095 Base-Backbone interact. energy: -0.126 local terms energy: -64.560488 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -11.884 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -191.883319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.883319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.883319 (E_RNA) where: Base-Base interactions energy: -122.646 where: short stacking energy: -51.376 Base-Backbone interact. energy: -0.122 local terms energy: -69.115520 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -14.653 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -183.004310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.004310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.004310 (E_RNA) where: Base-Base interactions energy: -110.939 where: short stacking energy: -49.425 Base-Backbone interact. energy: -0.072 local terms energy: -71.994051 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -17.764 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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -186.702456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.702456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.702456 (E_RNA) where: Base-Base interactions energy: -117.780 where: short stacking energy: -41.143 Base-Backbone interact. energy: -0.100 local terms energy: -68.822635 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -15.503 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -100.582051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.582051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.582051 (E_RNA) where: Base-Base interactions energy: -41.595 where: short stacking energy: -27.899 Base-Backbone interact. energy: -0.014 local terms energy: -58.972778 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -7.704 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -78.414738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.414738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.414738 (E_RNA) where: Base-Base interactions energy: -37.990 where: short stacking energy: -23.116 Base-Backbone interact. energy: 3.627 local terms energy: -44.051975 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -6.047 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -85.197433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.197433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.197433 (E_RNA) where: Base-Base interactions energy: -37.920 where: short stacking energy: -23.906 Base-Backbone interact. energy: -0.273 local terms energy: -47.004339 where: bonds (distance) C4'-P energy: -9.442 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -2.540 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -71.832700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.832700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.832700 (E_RNA) where: Base-Base interactions energy: -25.553 where: short stacking energy: -26.953 Base-Backbone interact. energy: -0.569 local terms energy: -45.710710 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -8.098 flat angles C4'-P-C4' energy: -8.235 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -7.858 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -81.142233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.142233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.142233 (E_RNA) where: Base-Base interactions energy: -35.838 where: short stacking energy: -23.442 Base-Backbone interact. energy: 2.361 local terms energy: -47.664674 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -210.749263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.749263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.749263 (E_RNA) where: Base-Base interactions energy: -132.587 where: short stacking energy: -58.684 Base-Backbone interact. energy: -0.020 local terms energy: -78.142066 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -199.926924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.926924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.926924 (E_RNA) where: Base-Base interactions energy: -136.509 where: short stacking energy: -51.903 Base-Backbone interact. energy: -0.441 local terms energy: -62.977139 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -2.741 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -199.104777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.104777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.104777 (E_RNA) where: Base-Base interactions energy: -134.331 where: short stacking energy: -51.059 Base-Backbone interact. energy: -0.110 local terms energy: -64.664178 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -178.892696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.892696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.892696 (E_RNA) where: Base-Base interactions energy: -110.197 where: short stacking energy: -51.803 Base-Backbone interact. energy: -0.162 local terms energy: -68.533554 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -17.049 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: 279 Temperature: 1.100000 Total energy: -174.237374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.237374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.237374 (E_RNA) where: Base-Base interactions energy: -112.724 where: short stacking energy: -51.266 Base-Backbone interact. energy: -0.010 local terms energy: -61.502768 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -90.208792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.208792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.208792 (E_RNA) where: Base-Base interactions energy: -34.351 where: short stacking energy: -25.664 Base-Backbone interact. energy: -1.073 local terms energy: -54.784371 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -88.831436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.831436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.831436 (E_RNA) where: Base-Base interactions energy: -34.031 where: short stacking energy: -23.793 Base-Backbone interact. energy: -0.067 local terms energy: -54.733321 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -75.778296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.778296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.778296 (E_RNA) where: Base-Base interactions energy: -23.818 where: short stacking energy: -23.818 Base-Backbone interact. energy: -0.773 local terms energy: -51.188095 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -74.217247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.217247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.217247 (E_RNA) where: Base-Base interactions energy: -26.656 where: short stacking energy: -25.565 Base-Backbone interact. energy: 3.384 local terms energy: -50.945100 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -3.100 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: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -74.975306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.975306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.975306 (E_RNA) where: Base-Base interactions energy: -17.779 where: short stacking energy: -17.779 Base-Backbone interact. energy: -0.156 local terms energy: -57.039924 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -207.377940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.377940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.377940 (E_RNA) where: Base-Base interactions energy: -132.719 where: short stacking energy: -57.720 Base-Backbone interact. energy: -0.023 local terms energy: -74.635174 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -196.187340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.187340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.187340 (E_RNA) where: Base-Base interactions energy: -126.919 where: short stacking energy: -56.703 Base-Backbone interact. energy: 0.807 local terms energy: -70.074668 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -15.972 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -190.849359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.849359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.849359 (E_RNA) where: Base-Base interactions energy: -116.903 where: short stacking energy: -65.447 Base-Backbone interact. energy: -0.077 local terms energy: -73.869370 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -19.343 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -189.128503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.128503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.128503 (E_RNA) where: Base-Base interactions energy: -116.923 where: short stacking energy: -51.346 Base-Backbone interact. energy: -0.000 local terms energy: -72.204835 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -164.638617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.638617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.638617 (E_RNA) where: Base-Base interactions energy: -100.433 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.442 local terms energy: -63.763985 where: bonds (distance) C4'-P energy: -9.827 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -14.697 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -88.257292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.257292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.257292 (E_RNA) where: Base-Base interactions energy: -34.846 where: short stacking energy: -29.912 Base-Backbone interact. energy: -1.058 local terms energy: -52.352972 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -96.862206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.862206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.862206 (E_RNA) where: Base-Base interactions energy: -45.184 where: short stacking energy: -28.188 Base-Backbone interact. energy: -0.161 local terms energy: -51.517394 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -85.209934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.209934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.209934 (E_RNA) where: Base-Base interactions energy: -30.551 where: short stacking energy: -27.974 Base-Backbone interact. energy: -0.050 local terms energy: -54.609257 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -72.286355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.286355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.286355 (E_RNA) where: Base-Base interactions energy: -24.619 where: short stacking energy: -22.336 Base-Backbone interact. energy: -0.154 local terms energy: -47.513392 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -6.892 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: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -68.522600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.522600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.522600 (E_RNA) where: Base-Base interactions energy: -19.150 where: short stacking energy: -19.150 Base-Backbone interact. energy: -0.143 local terms energy: -49.229524 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -9.999 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: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -213.354206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.354206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.354206 (E_RNA) where: Base-Base interactions energy: -131.302 where: short stacking energy: -70.040 Base-Backbone interact. energy: -0.002 local terms energy: -82.049273 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -196.114729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.114729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.114729 (E_RNA) where: Base-Base interactions energy: -125.606 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.715 local terms energy: -69.793784 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -184.410550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.410550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.410550 (E_RNA) where: Base-Base interactions energy: -123.744 where: short stacking energy: -49.629 Base-Backbone interact. energy: -1.141 local terms energy: -59.525972 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -12.434 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -179.120831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.120831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.120831 (E_RNA) where: Base-Base interactions energy: -112.045 where: short stacking energy: -44.540 Base-Backbone interact. energy: 0.353 local terms energy: -67.428119 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -11.877 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: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -194.895942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.895942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.895942 (E_RNA) where: Base-Base interactions energy: -132.155 where: short stacking energy: -55.113 Base-Backbone interact. energy: -0.004 local terms energy: -62.736385 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -81.104458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.104458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.104458 (E_RNA) where: Base-Base interactions energy: -30.175 where: short stacking energy: -29.251 Base-Backbone interact. energy: -0.297 local terms energy: -50.633108 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -4.434 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -5.692 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: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -89.020906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.020906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.020906 (E_RNA) where: Base-Base interactions energy: -40.089 where: short stacking energy: -21.524 Base-Backbone interact. energy: -0.105 local terms energy: -48.827589 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -95.767354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.767354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.767354 (E_RNA) where: Base-Base interactions energy: -45.571 where: short stacking energy: -22.365 Base-Backbone interact. energy: -0.692 local terms energy: -49.504845 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -10.341 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -73.218019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.218019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.218019 (E_RNA) where: Base-Base interactions energy: -17.330 where: short stacking energy: -17.330 Base-Backbone interact. energy: -0.066 local terms energy: -55.822833 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -5.723 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: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -66.234675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.234675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.234675 (E_RNA) where: Base-Base interactions energy: -17.120 where: short stacking energy: -17.120 Base-Backbone interact. energy: -0.124 local terms energy: -48.990718 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -10.988 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -7.237 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -217.635869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.635869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.635869 (E_RNA) where: Base-Base interactions energy: -136.201 where: short stacking energy: -64.884 Base-Backbone interact. energy: 0.181 local terms energy: -81.615717 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -216.830444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.830444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.830444 (E_RNA) where: Base-Base interactions energy: -135.429 where: short stacking energy: -71.213 Base-Backbone interact. energy: -0.001 local terms energy: -81.400834 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -197.170138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.170138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.170138 (E_RNA) where: Base-Base interactions energy: -122.159 where: short stacking energy: -64.303 Base-Backbone interact. energy: -1.826 local terms energy: -73.184789 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -176.208331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.208331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.208331 (E_RNA) where: Base-Base interactions energy: -108.381 where: short stacking energy: -43.419 Base-Backbone interact. energy: -0.260 local terms energy: -67.567048 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -11.952 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: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -190.280002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.280002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.280002 (E_RNA) where: Base-Base interactions energy: -128.187 where: short stacking energy: -48.857 Base-Backbone interact. energy: -0.047 local terms energy: -62.046222 where: bonds (distance) C4'-P energy: -6.853 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -85.903355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.903355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.903355 (E_RNA) where: Base-Base interactions energy: -36.717 where: short stacking energy: -22.333 Base-Backbone interact. energy: -0.196 local terms energy: -48.990277 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: 0.924 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -89.561997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.561997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.561997 (E_RNA) where: Base-Base interactions energy: -35.729 where: short stacking energy: -25.593 Base-Backbone interact. energy: -2.077 local terms energy: -51.755907 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -74.032334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.032334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.032334 (E_RNA) where: Base-Base interactions energy: -26.014 where: short stacking energy: -17.076 Base-Backbone interact. energy: -0.146 local terms energy: -47.872714 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -9.519 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: 0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -77.185593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.185593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.185593 (E_RNA) where: Base-Base interactions energy: -26.235 where: short stacking energy: -25.549 Base-Backbone interact. energy: -0.166 local terms energy: -50.783665 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -11.118 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -79.940230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.940230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.940230 (E_RNA) where: Base-Base interactions energy: -32.013 where: short stacking energy: -16.172 Base-Backbone interact. energy: -0.447 local terms energy: -47.480378 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -10.195 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: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -216.693229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.693229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.693229 (E_RNA) where: Base-Base interactions energy: -140.289 where: short stacking energy: -71.136 Base-Backbone interact. energy: -0.004 local terms energy: -76.400194 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -202.688117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.688117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.688117 (E_RNA) where: Base-Base interactions energy: -129.441 where: short stacking energy: -59.305 Base-Backbone interact. energy: 1.104 local terms energy: -74.351756 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -17.283 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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -195.370898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.370898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.370898 (E_RNA) where: Base-Base interactions energy: -125.318 where: short stacking energy: -60.155 Base-Backbone interact. energy: -0.021 local terms energy: -70.031700 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -17.647 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -190.330854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.330854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.330854 (E_RNA) where: Base-Base interactions energy: -121.647 where: short stacking energy: -59.348 Base-Backbone interact. energy: 0.608 local terms energy: -69.292200 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -178.117163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.117163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.117163 (E_RNA) where: Base-Base interactions energy: -119.681 where: short stacking energy: -46.131 Base-Backbone interact. energy: -0.084 local terms energy: -58.352074 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -12.221 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -93.221053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.221053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.221053 (E_RNA) where: Base-Base interactions energy: -45.787 where: short stacking energy: -22.433 Base-Backbone interact. energy: -0.286 local terms energy: -47.148721 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -7.040 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -6.040 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -87.624782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.624782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.624782 (E_RNA) where: Base-Base interactions energy: -33.797 where: short stacking energy: -20.878 Base-Backbone interact. energy: -0.091 local terms energy: -53.736702 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -9.874 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -9.625 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -86.324431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.324431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.324431 (E_RNA) where: Base-Base interactions energy: -28.844 where: short stacking energy: -28.844 Base-Backbone interact. energy: 0.222 local terms energy: -57.702809 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -10.375 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -80.487010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.487010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.487010 (E_RNA) where: Base-Base interactions energy: -37.662 where: short stacking energy: -30.847 Base-Backbone interact. energy: 0.549 local terms energy: -43.373912 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -73.468054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.468054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.468054 (E_RNA) where: Base-Base interactions energy: -24.718 where: short stacking energy: -14.048 Base-Backbone interact. energy: -0.215 local terms energy: -48.535015 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: 7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -206.617355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.617355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.617355 (E_RNA) where: Base-Base interactions energy: -128.914 where: short stacking energy: -59.465 Base-Backbone interact. energy: -0.399 local terms energy: -77.304842 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -199.278223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.278223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.278223 (E_RNA) where: Base-Base interactions energy: -128.054 where: short stacking energy: -58.263 Base-Backbone interact. energy: 0.246 local terms energy: -71.470197 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -183.752744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.752744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.752744 (E_RNA) where: Base-Base interactions energy: -120.036 where: short stacking energy: -31.766 Base-Backbone interact. energy: -0.288 local terms energy: -63.428303 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.431 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: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -189.875268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.875268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.875268 (E_RNA) where: Base-Base interactions energy: -118.033 where: short stacking energy: -57.421 Base-Backbone interact. energy: -0.056 local terms energy: -71.786066 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -17.133 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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -174.676917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.676917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.676917 (E_RNA) where: Base-Base interactions energy: -108.079 where: short stacking energy: -45.247 Base-Backbone interact. energy: -0.577 local terms energy: -66.021508 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -9.066 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -88.782046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.782046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.782046 (E_RNA) where: Base-Base interactions energy: -36.153 where: short stacking energy: -32.670 Base-Backbone interact. energy: -0.191 local terms energy: -52.437899 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -9.370 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -76.608241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.608241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.608241 (E_RNA) where: Base-Base interactions energy: -24.822 where: short stacking energy: -20.702 Base-Backbone interact. energy: -0.223 local terms energy: -51.562939 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -87.059701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.059701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.059701 (E_RNA) where: Base-Base interactions energy: -44.741 where: short stacking energy: -31.368 Base-Backbone interact. energy: -0.242 local terms energy: -42.076688 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -4.394 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -81.354824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.354824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.354824 (E_RNA) where: Base-Base interactions energy: -30.183 where: short stacking energy: -22.214 Base-Backbone interact. energy: -0.206 local terms energy: -50.966075 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -80.222679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.222679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.222679 (E_RNA) where: Base-Base interactions energy: -31.401 where: short stacking energy: -29.429 Base-Backbone interact. energy: -0.253 local terms energy: -48.569222 where: bonds (distance) C4'-P energy: -7.453 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -6.912 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: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -198.282595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.282595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.282595 (E_RNA) where: Base-Base interactions energy: -122.250 where: short stacking energy: -59.306 Base-Backbone interact. energy: -0.008 local terms energy: -76.024679 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -187.948300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.948300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.948300 (E_RNA) where: Base-Base interactions energy: -122.262 where: short stacking energy: -46.929 Base-Backbone interact. energy: -0.372 local terms energy: -65.314078 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -186.796974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.796974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.796974 (E_RNA) where: Base-Base interactions energy: -117.366 where: short stacking energy: -58.531 Base-Backbone interact. energy: -0.042 local terms energy: -69.388350 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -12.657 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -165.296366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.296366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.296366 (E_RNA) where: Base-Base interactions energy: -104.754 where: short stacking energy: -47.423 Base-Backbone interact. energy: 0.981 local terms energy: -61.524134 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -188.450908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.450908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.450908 (E_RNA) where: Base-Base interactions energy: -118.345 where: short stacking energy: -52.188 Base-Backbone interact. energy: -0.001 local terms energy: -70.105109 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -12.422 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -88.097605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.097605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.097605 (E_RNA) where: Base-Base interactions energy: -33.648 where: short stacking energy: -21.096 Base-Backbone interact. energy: 0.197 local terms energy: -54.646263 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -3.055 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -109.488683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.488683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.488683 (E_RNA) where: Base-Base interactions energy: -50.575 where: short stacking energy: -31.096 Base-Backbone interact. energy: -0.276 local terms energy: -58.637730 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -8.810 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -82.617245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.617245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.617245 (E_RNA) where: Base-Base interactions energy: -30.762 where: short stacking energy: -18.575 Base-Backbone interact. energy: -0.157 local terms energy: -51.698281 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -1.863 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: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -82.382092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.382092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.382092 (E_RNA) where: Base-Base interactions energy: -29.327 where: short stacking energy: -14.529 Base-Backbone interact. energy: -0.147 local terms energy: -52.907941 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -66.211595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.211595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.211595 (E_RNA) where: Base-Base interactions energy: -21.068 where: short stacking energy: -20.797 Base-Backbone interact. energy: -0.134 local terms energy: -45.009997 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -6.241 flat angles C4'-P-C4' energy: -9.652 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -213.253517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.253517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.253517 (E_RNA) where: Base-Base interactions energy: -148.987 where: short stacking energy: -48.906 Base-Backbone interact. energy: -0.123 local terms energy: -64.143243 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -200.308536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.308536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.308536 (E_RNA) where: Base-Base interactions energy: -126.158 where: short stacking energy: -63.441 Base-Backbone interact. energy: -0.300 local terms energy: -73.850678 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -201.931217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.931217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.931217 (E_RNA) where: Base-Base interactions energy: -136.765 where: short stacking energy: -60.045 Base-Backbone interact. energy: -0.169 local terms energy: -64.998001 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -166.312926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.312926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.312926 (E_RNA) where: Base-Base interactions energy: -108.642 where: short stacking energy: -46.986 Base-Backbone interact. energy: -0.052 local terms energy: -57.618302 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -14.021 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -181.060672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.060672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.060672 (E_RNA) where: Base-Base interactions energy: -117.206 where: short stacking energy: -37.489 Base-Backbone interact. energy: -0.731 local terms energy: -63.124046 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -12.782 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: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -99.751996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.751996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.751996 (E_RNA) where: Base-Base interactions energy: -54.358 where: short stacking energy: -20.176 Base-Backbone interact. energy: -0.591 local terms energy: -44.802815 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: 1.877 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: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -81.144218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.144218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.144218 (E_RNA) where: Base-Base interactions energy: -18.028 where: short stacking energy: -18.328 Base-Backbone interact. energy: -0.536 local terms energy: -62.581029 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -80.128876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.128876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.128876 (E_RNA) where: Base-Base interactions energy: -27.509 where: short stacking energy: -23.015 Base-Backbone interact. energy: -0.283 local terms energy: -52.336744 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: 2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -76.537699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.537699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.537699 (E_RNA) where: Base-Base interactions energy: -40.775 where: short stacking energy: -29.655 Base-Backbone interact. energy: -1.013 local terms energy: -34.749156 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: 1.538 tors. eta vs tors. theta energy: 0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -80.713679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.713679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.713679 (E_RNA) where: Base-Base interactions energy: -30.613 where: short stacking energy: -15.784 Base-Backbone interact. energy: -0.575 local terms energy: -49.525496 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -210.178540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.178540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.178540 (E_RNA) where: Base-Base interactions energy: -143.760 where: short stacking energy: -42.903 Base-Backbone interact. energy: -0.078 local terms energy: -66.341332 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -200.165648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.165648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.165648 (E_RNA) where: Base-Base interactions energy: -125.164 where: short stacking energy: -63.895 Base-Backbone interact. energy: -0.005 local terms energy: -74.997045 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -198.174141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.174141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.174141 (E_RNA) where: Base-Base interactions energy: -120.312 where: short stacking energy: -60.182 Base-Backbone interact. energy: -0.022 local terms energy: -77.840114 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -170.558335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.558335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.558335 (E_RNA) where: Base-Base interactions energy: -99.412 where: short stacking energy: -49.087 Base-Backbone interact. energy: -0.075 local terms energy: -71.071764 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -182.470293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.470293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.470293 (E_RNA) where: Base-Base interactions energy: -117.296 where: short stacking energy: -52.528 Base-Backbone interact. energy: 0.756 local terms energy: -65.930528 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -113.941196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.941196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.941196 (E_RNA) where: Base-Base interactions energy: -59.256 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.767 local terms energy: -53.917860 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -80.416628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.416628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.416628 (E_RNA) where: Base-Base interactions energy: -28.173 where: short stacking energy: -28.093 Base-Backbone interact. energy: 0.586 local terms energy: -52.829267 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -86.652921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.652921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.652921 (E_RNA) where: Base-Base interactions energy: -39.808 where: short stacking energy: -27.336 Base-Backbone interact. energy: -0.295 local terms energy: -46.549020 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -73.045251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.045251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.045251 (E_RNA) where: Base-Base interactions energy: -22.780 where: short stacking energy: -19.298 Base-Backbone interact. energy: -0.256 local terms energy: -50.008627 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -86.346724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.346724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.346724 (E_RNA) where: Base-Base interactions energy: -29.541 where: short stacking energy: -27.807 Base-Backbone interact. energy: -0.087 local terms energy: -56.718620 where: bonds (distance) C4'-P energy: -7.802 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -210.362392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.362392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.362392 (E_RNA) where: Base-Base interactions energy: -139.113 where: short stacking energy: -50.352 Base-Backbone interact. energy: -0.902 local terms energy: -70.347445 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -220.076026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.076026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.076026 (E_RNA) where: Base-Base interactions energy: -152.286 where: short stacking energy: -54.989 Base-Backbone interact. energy: -0.137 local terms energy: -67.652817 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -205.560924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.560924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.560924 (E_RNA) where: Base-Base interactions energy: -126.303 where: short stacking energy: -66.370 Base-Backbone interact. energy: 0.740 local terms energy: -79.998059 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -20.331 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -170.306579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.306579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.306579 (E_RNA) where: Base-Base interactions energy: -109.027 where: short stacking energy: -42.814 Base-Backbone interact. energy: -0.151 local terms energy: -61.128788 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -184.072142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.072142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.072142 (E_RNA) where: Base-Base interactions energy: -120.496 where: short stacking energy: -59.332 Base-Backbone interact. energy: -0.101 local terms energy: -63.474412 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -16.027 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -126.138355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.138355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.138355 (E_RNA) where: Base-Base interactions energy: -71.873 where: short stacking energy: -35.107 Base-Backbone interact. energy: 2.032 local terms energy: -56.297359 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -76.216728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.216728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.216728 (E_RNA) where: Base-Base interactions energy: -29.879 where: short stacking energy: -22.781 Base-Backbone interact. energy: -0.006 local terms energy: -46.331108 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 2.141 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: 288 Temperature: 1.250000 Total energy: -99.928929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.928929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.928929 (E_RNA) where: Base-Base interactions energy: -54.236 where: short stacking energy: -22.737 Base-Backbone interact. energy: -0.494 local terms energy: -45.199421 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -82.551957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.551957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.551957 (E_RNA) where: Base-Base interactions energy: -35.112 where: short stacking energy: -26.964 Base-Backbone interact. energy: -0.819 local terms energy: -46.621124 where: bonds (distance) C4'-P energy: -8.614 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -66.805461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.805461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.805461 (E_RNA) where: Base-Base interactions energy: -28.314 where: short stacking energy: -12.319 Base-Backbone interact. energy: -0.235 local terms energy: -38.256620 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -9.193 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: 2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -203.350047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.350047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.350047 (E_RNA) where: Base-Base interactions energy: -135.957 where: short stacking energy: -45.670 Base-Backbone interact. energy: 1.673 local terms energy: -69.065671 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -207.521784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.521784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.521784 (E_RNA) where: Base-Base interactions energy: -131.259 where: short stacking energy: -69.651 Base-Backbone interact. energy: 0.745 local terms energy: -77.007734 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -215.334233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.334233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.334233 (E_RNA) where: Base-Base interactions energy: -145.451 where: short stacking energy: -50.633 Base-Backbone interact. energy: -1.060 local terms energy: -68.823342 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -188.100364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.100364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.100364 (E_RNA) where: Base-Base interactions energy: -119.858 where: short stacking energy: -41.323 Base-Backbone interact. energy: -0.155 local terms energy: -68.087077 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -186.395181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.395181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.395181 (E_RNA) where: Base-Base interactions energy: -132.991 where: short stacking energy: -48.537 Base-Backbone interact. energy: -0.148 local terms energy: -53.256215 where: bonds (distance) C4'-P energy: -3.666 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -128.193555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.193555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.193555 (E_RNA) where: Base-Base interactions energy: -71.981 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.175 local terms energy: -56.038090 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -7.563 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: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -103.316910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.316910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.316910 (E_RNA) where: Base-Base interactions energy: -53.378 where: short stacking energy: -32.082 Base-Backbone interact. energy: -0.064 local terms energy: -49.874150 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -78.391573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.391573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.391573 (E_RNA) where: Base-Base interactions energy: -23.008 where: short stacking energy: -22.178 Base-Backbone interact. energy: -0.086 local terms energy: -55.296969 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -2.815 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -95.258677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.258677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.258677 (E_RNA) where: Base-Base interactions energy: -44.897 where: short stacking energy: -16.567 Base-Backbone interact. energy: -0.247 local terms energy: -50.114380 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -68.881151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.881151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.881151 (E_RNA) where: Base-Base interactions energy: -26.532 where: short stacking energy: -20.838 Base-Backbone interact. energy: -0.155 local terms energy: -42.193964 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -2.210 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -199.916872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.916872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.916872 (E_RNA) where: Base-Base interactions energy: -127.423 where: short stacking energy: -61.024 Base-Backbone interact. energy: -0.172 local terms energy: -72.321373 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -16.972 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -204.642539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.642539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.642539 (E_RNA) where: Base-Base interactions energy: -137.803 where: short stacking energy: -57.138 Base-Backbone interact. energy: -0.455 local terms energy: -66.385295 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -209.925566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.925566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.925566 (E_RNA) where: Base-Base interactions energy: -148.730 where: short stacking energy: -51.218 Base-Backbone interact. energy: -0.140 local terms energy: -61.055715 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -180.950003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.950003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.950003 (E_RNA) where: Base-Base interactions energy: -113.492 where: short stacking energy: -51.833 Base-Backbone interact. energy: -0.106 local terms energy: -67.352559 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -171.084879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.084879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.084879 (E_RNA) where: Base-Base interactions energy: -113.072 where: short stacking energy: -47.244 Base-Backbone interact. energy: 0.172 local terms energy: -58.184943 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -13.723 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -121.571020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.571020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.571020 (E_RNA) where: Base-Base interactions energy: -68.908 where: short stacking energy: -32.469 Base-Backbone interact. energy: -0.226 local terms energy: -52.437200 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -7.436 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -85.753771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.753771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.753771 (E_RNA) where: Base-Base interactions energy: -42.765 where: short stacking energy: -21.255 Base-Backbone interact. energy: -0.306 local terms energy: -42.683246 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -83.411320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.411320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.411320 (E_RNA) where: Base-Base interactions energy: -33.090 where: short stacking energy: -28.032 Base-Backbone interact. energy: -0.172 local terms energy: -50.149155 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -8.659 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -77.497571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.497571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.497571 (E_RNA) where: Base-Base interactions energy: -31.133 where: short stacking energy: -18.555 Base-Backbone interact. energy: -0.760 local terms energy: -45.604433 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -73.599986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.599986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.599986 (E_RNA) where: Base-Base interactions energy: -28.506 where: short stacking energy: -16.779 Base-Backbone interact. energy: 1.038 local terms energy: -46.131454 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -3.472 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -197.860564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.860564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.860564 (E_RNA) where: Base-Base interactions energy: -126.972 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.851 local terms energy: -70.037111 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -17.731 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -210.710708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.710708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.710708 (E_RNA) where: Base-Base interactions energy: -142.852 where: short stacking energy: -52.734 Base-Backbone interact. energy: -0.137 local terms energy: -67.721306 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -195.782167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.782167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.782167 (E_RNA) where: Base-Base interactions energy: -131.678 where: short stacking energy: -49.178 Base-Backbone interact. energy: -0.102 local terms energy: -64.002386 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -169.543771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.543771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.543771 (E_RNA) where: Base-Base interactions energy: -104.325 where: short stacking energy: -44.169 Base-Backbone interact. energy: -0.044 local terms energy: -65.174908 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -176.377151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.377151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.377151 (E_RNA) where: Base-Base interactions energy: -105.073 where: short stacking energy: -49.720 Base-Backbone interact. energy: 1.422 local terms energy: -72.726362 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -125.864796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.864796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.864796 (E_RNA) where: Base-Base interactions energy: -72.612 where: short stacking energy: -39.951 Base-Backbone interact. energy: -0.067 local terms energy: -53.184979 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -91.351523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.351523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.351523 (E_RNA) where: Base-Base interactions energy: -37.635 where: short stacking energy: -29.837 Base-Backbone interact. energy: -0.355 local terms energy: -53.361682 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -86.836869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.836869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.836869 (E_RNA) where: Base-Base interactions energy: -36.019 where: short stacking energy: -33.127 Base-Backbone interact. energy: -0.514 local terms energy: -50.303389 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -6.821 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: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -82.733009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.733009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.733009 (E_RNA) where: Base-Base interactions energy: -38.226 where: short stacking energy: -21.787 Base-Backbone interact. energy: -1.026 local terms energy: -43.481002 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -9.638 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -83.845080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.845080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.845080 (E_RNA) where: Base-Base interactions energy: -35.053 where: short stacking energy: -25.002 Base-Backbone interact. energy: 0.391 local terms energy: -49.183190 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -206.956658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.956658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.956658 (E_RNA) where: Base-Base interactions energy: -138.642 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.271 local terms energy: -68.042843 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -199.310570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.310570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.310570 (E_RNA) where: Base-Base interactions energy: -128.799 where: short stacking energy: -51.448 Base-Backbone interact. energy: -0.129 local terms energy: -70.381844 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -16.075 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -198.226343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.226343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.226343 (E_RNA) where: Base-Base interactions energy: -126.031 where: short stacking energy: -58.534 Base-Backbone interact. energy: 0.731 local terms energy: -72.927050 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -184.920905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.920905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.920905 (E_RNA) where: Base-Base interactions energy: -119.710 where: short stacking energy: -55.221 Base-Backbone interact. energy: -0.020 local terms energy: -65.190827 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -12.733 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: 292 Temperature: 1.100000 Total energy: -178.549962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.549962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.549962 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -53.831 Base-Backbone interact. energy: 0.496 local terms energy: -60.507919 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -139.178050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.178050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.178050 (E_RNA) where: Base-Base interactions energy: -79.910 where: short stacking energy: -31.612 Base-Backbone interact. energy: -0.130 local terms energy: -59.138266 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -83.302957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.302957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.302957 (E_RNA) where: Base-Base interactions energy: -33.915 where: short stacking energy: -25.445 Base-Backbone interact. energy: 0.615 local terms energy: -50.002682 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -4.718 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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -82.020565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.020565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.020565 (E_RNA) where: Base-Base interactions energy: -30.978 where: short stacking energy: -30.797 Base-Backbone interact. energy: 0.165 local terms energy: -51.207012 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -90.251890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.251890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.251890 (E_RNA) where: Base-Base interactions energy: -37.495 where: short stacking energy: -26.966 Base-Backbone interact. energy: -0.024 local terms energy: -52.733071 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -6.293 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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -75.134075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.134075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.134075 (E_RNA) where: Base-Base interactions energy: -27.426 where: short stacking energy: -24.132 Base-Backbone interact. energy: -1.003 local terms energy: -46.704931 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -10.001 flat angles P-C4'-P energy: -6.710 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: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -201.247338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.247338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.247338 (E_RNA) where: Base-Base interactions energy: -137.497 where: short stacking energy: -37.749 Base-Backbone interact. energy: -0.260 local terms energy: -63.490409 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -204.396877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.396877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.396877 (E_RNA) where: Base-Base interactions energy: -123.438 where: short stacking energy: -60.293 Base-Backbone interact. energy: -0.014 local terms energy: -80.945177 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -17.848 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -191.511654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.511654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.511654 (E_RNA) where: Base-Base interactions energy: -120.235 where: short stacking energy: -54.924 Base-Backbone interact. energy: -0.001 local terms energy: -71.275291 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -14.130 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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -189.977184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.977184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.977184 (E_RNA) where: Base-Base interactions energy: -120.823 where: short stacking energy: -45.916 Base-Backbone interact. energy: -0.392 local terms energy: -68.762141 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -184.327499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.327499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.327499 (E_RNA) where: Base-Base interactions energy: -116.634 where: short stacking energy: -52.248 Base-Backbone interact. energy: -0.446 local terms energy: -67.247360 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -10.627 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -97.011566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.011566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.011566 (E_RNA) where: Base-Base interactions energy: -29.557 where: short stacking energy: -24.893 Base-Backbone interact. energy: -0.003 local terms energy: -67.451293 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -150.863693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.863693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.863693 (E_RNA) where: Base-Base interactions energy: -93.360 where: short stacking energy: -36.586 Base-Backbone interact. energy: -0.154 local terms energy: -57.349617 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -89.292326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.292326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.292326 (E_RNA) where: Base-Base interactions energy: -46.388 where: short stacking energy: -16.789 Base-Backbone interact. energy: -0.148 local terms energy: -42.755954 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -4.776 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -78.939709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.939709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.939709 (E_RNA) where: Base-Base interactions energy: -21.870 where: short stacking energy: -19.794 Base-Backbone interact. energy: -0.065 local terms energy: -57.004865 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -7.291 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -67.704484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.704484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.704484 (E_RNA) where: Base-Base interactions energy: -21.225 where: short stacking energy: -21.225 Base-Backbone interact. energy: -0.192 local terms energy: -46.287815 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: 1.924 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -202.078794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.078794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.078794 (E_RNA) where: Base-Base interactions energy: -126.781 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.104 local terms energy: -75.193960 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -15.902 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -198.496366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.496366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.496366 (E_RNA) where: Base-Base interactions energy: -138.228 where: short stacking energy: -41.875 Base-Backbone interact. energy: 0.167 local terms energy: -60.435428 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -199.727529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.727529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.727529 (E_RNA) where: Base-Base interactions energy: -122.610 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.003 local terms energy: -77.114941 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -20.093 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: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -192.539825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.539825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.539825 (E_RNA) where: Base-Base interactions energy: -118.445 where: short stacking energy: -57.877 Base-Backbone interact. energy: -0.003 local terms energy: -74.091569 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -10.838 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: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -164.550629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.550629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.550629 (E_RNA) where: Base-Base interactions energy: -96.369 where: short stacking energy: -41.672 Base-Backbone interact. energy: 0.387 local terms energy: -68.568158 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -92.839345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.839345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.839345 (E_RNA) where: Base-Base interactions energy: -36.542 where: short stacking energy: -32.232 Base-Backbone interact. energy: -0.744 local terms energy: -55.553059 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -8.397 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -131.701839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.701839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.701839 (E_RNA) where: Base-Base interactions energy: -86.520 where: short stacking energy: -38.114 Base-Backbone interact. energy: -0.086 local terms energy: -45.095717 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -5.869 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -9.100 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -75.324689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.324689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.324689 (E_RNA) where: Base-Base interactions energy: -25.266 where: short stacking energy: -24.319 Base-Backbone interact. energy: -0.176 local terms energy: -49.883199 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -4.897 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -73.338460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.338460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.338460 (E_RNA) where: Base-Base interactions energy: -28.411 where: short stacking energy: -23.775 Base-Backbone interact. energy: -0.211 local terms energy: -44.716626 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: 1.295 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -67.231246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.231246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.231246 (E_RNA) where: Base-Base interactions energy: -18.806 where: short stacking energy: -18.806 Base-Backbone interact. energy: -0.074 local terms energy: -48.351407 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -213.667644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.667644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.667644 (E_RNA) where: Base-Base interactions energy: -137.311 where: short stacking energy: -70.362 Base-Backbone interact. energy: -0.002 local terms energy: -76.354663 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -21.268 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -202.260764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.260764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.260764 (E_RNA) where: Base-Base interactions energy: -122.616 where: short stacking energy: -58.088 Base-Backbone interact. energy: 0.100 local terms energy: -79.744360 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -17.108 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -185.227199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.227199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.227199 (E_RNA) where: Base-Base interactions energy: -122.749 where: short stacking energy: -51.493 Base-Backbone interact. energy: -0.028 local terms energy: -62.449697 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -15.132 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: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -196.956587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.956587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.956587 (E_RNA) where: Base-Base interactions energy: -119.434 where: short stacking energy: -55.065 Base-Backbone interact. energy: -0.550 local terms energy: -76.973308 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -17.062 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -157.439496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.439496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.439496 (E_RNA) where: Base-Base interactions energy: -99.817 where: short stacking energy: -51.495 Base-Backbone interact. energy: -0.177 local terms energy: -57.445779 where: bonds (distance) C4'-P energy: -9.160 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -14.573 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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -92.956752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.956752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.956752 (E_RNA) where: Base-Base interactions energy: -37.039 where: short stacking energy: -21.221 Base-Backbone interact. energy: 0.282 local terms energy: -56.199326 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -8.956 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -85.185402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.185402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.185402 (E_RNA) where: Base-Base interactions energy: -35.697 where: short stacking energy: -19.637 Base-Backbone interact. energy: -0.394 local terms energy: -49.094477 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -10.037 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: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -81.008348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.008348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.008348 (E_RNA) where: Base-Base interactions energy: -36.460 where: short stacking energy: -29.028 Base-Backbone interact. energy: 0.025 local terms energy: -44.573550 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -0.462 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -73.057670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.057670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.057670 (E_RNA) where: Base-Base interactions energy: -23.079 where: short stacking energy: -17.463 Base-Backbone interact. energy: -0.236 local terms energy: -49.742403 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -69.588535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.588535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.588535 (E_RNA) where: Base-Base interactions energy: -18.233 where: short stacking energy: -11.892 Base-Backbone interact. energy: -0.041 local terms energy: -51.313960 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -210.662004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.662004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.662004 (E_RNA) where: Base-Base interactions energy: -133.699 where: short stacking energy: -65.560 Base-Backbone interact. energy: 1.282 local terms energy: -78.244937 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -21.655 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: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -187.769839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.769839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.769839 (E_RNA) where: Base-Base interactions energy: -122.974 where: short stacking energy: -50.028 Base-Backbone interact. energy: 0.147 local terms energy: -64.942669 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -206.422030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.422030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.422030 (E_RNA) where: Base-Base interactions energy: -135.396 where: short stacking energy: -65.534 Base-Backbone interact. energy: -0.091 local terms energy: -70.934434 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -20.782 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -184.037352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.037352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.037352 (E_RNA) where: Base-Base interactions energy: -116.121 where: short stacking energy: -53.775 Base-Backbone interact. energy: -0.082 local terms energy: -67.834695 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -14.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -160.495771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.495771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.495771 (E_RNA) where: Base-Base interactions energy: -102.046 where: short stacking energy: -39.449 Base-Backbone interact. energy: -0.148 local terms energy: -58.300896 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -91.788470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.788470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.788470 (E_RNA) where: Base-Base interactions energy: -38.987 where: short stacking energy: -26.217 Base-Backbone interact. energy: -0.319 local terms energy: -52.482133 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -87.595577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.595577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.595577 (E_RNA) where: Base-Base interactions energy: -38.131 where: short stacking energy: -20.016 Base-Backbone interact. energy: -0.549 local terms energy: -48.915785 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -80.481491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.481491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.481491 (E_RNA) where: Base-Base interactions energy: -33.558 where: short stacking energy: -16.079 Base-Backbone interact. energy: -1.532 local terms energy: -45.390560 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -72.439359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.439359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.439359 (E_RNA) where: Base-Base interactions energy: -26.476 where: short stacking energy: -20.796 Base-Backbone interact. energy: -0.018 local terms energy: -45.945817 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -2.735 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: 296 Temperature: 1.350000 Total energy: -68.629142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.629142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.629142 (E_RNA) where: Base-Base interactions energy: -25.980 where: short stacking energy: -10.292 Base-Backbone interact. energy: -1.054 local terms energy: -41.595766 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: 2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -210.660391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.660391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.660391 (E_RNA) where: Base-Base interactions energy: -136.240 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.004 local terms energy: -74.416265 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -10.955 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -198.823804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.823804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.823804 (E_RNA) where: Base-Base interactions energy: -125.599 where: short stacking energy: -58.876 Base-Backbone interact. energy: -0.001 local terms energy: -73.224087 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -179.448207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.448207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.448207 (E_RNA) where: Base-Base interactions energy: -120.127 where: short stacking energy: -49.145 Base-Backbone interact. energy: -0.428 local terms energy: -58.892892 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -186.383193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.383193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.383193 (E_RNA) where: Base-Base interactions energy: -121.552 where: short stacking energy: -56.596 Base-Backbone interact. energy: -0.019 local terms energy: -64.812107 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -166.206959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.206959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.206959 (E_RNA) where: Base-Base interactions energy: -109.551 where: short stacking energy: -54.473 Base-Backbone interact. energy: -0.774 local terms energy: -55.882253 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -9.487 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: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -104.553225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.553225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.553225 (E_RNA) where: Base-Base interactions energy: -54.203 where: short stacking energy: -17.990 Base-Backbone interact. energy: -0.451 local terms energy: -49.899764 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -92.318349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.318349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.318349 (E_RNA) where: Base-Base interactions energy: -43.569 where: short stacking energy: -34.772 Base-Backbone interact. energy: -0.084 local terms energy: -48.664977 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -7.516 flat angles P-C4'-P energy: -7.548 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: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -80.939213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.939213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.939213 (E_RNA) where: Base-Base interactions energy: -28.645 where: short stacking energy: -28.073 Base-Backbone interact. energy: -0.332 local terms energy: -51.961909 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -10.741 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -85.192921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.192921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.192921 (E_RNA) where: Base-Base interactions energy: -30.486 where: short stacking energy: -21.220 Base-Backbone interact. energy: -0.192 local terms energy: -54.515246 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -69.263651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.263651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.263651 (E_RNA) where: Base-Base interactions energy: -18.921 where: short stacking energy: -15.435 Base-Backbone interact. energy: -0.248 local terms energy: -50.093868 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: 2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -214.707221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.707221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.707221 (E_RNA) where: Base-Base interactions energy: -132.755 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.000 local terms energy: -81.951776 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -20.604 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -203.224485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.224485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.224485 (E_RNA) where: Base-Base interactions energy: -131.503 where: short stacking energy: -61.849 Base-Backbone interact. energy: -0.014 local terms energy: -71.706835 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -19.286 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -189.277663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.277663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.277663 (E_RNA) where: Base-Base interactions energy: -122.566 where: short stacking energy: -41.027 Base-Backbone interact. energy: -0.145 local terms energy: -66.566664 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -188.850113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.850113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.850113 (E_RNA) where: Base-Base interactions energy: -123.218 where: short stacking energy: -50.829 Base-Backbone interact. energy: -0.245 local terms energy: -65.386831 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -15.487 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: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -156.928525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.928525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.928525 (E_RNA) where: Base-Base interactions energy: -109.631 where: short stacking energy: -39.548 Base-Backbone interact. energy: -0.331 local terms energy: -46.966306 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -8.327 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -102.381643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.381643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.381643 (E_RNA) where: Base-Base interactions energy: -58.679 where: short stacking energy: -31.144 Base-Backbone interact. energy: -0.174 local terms energy: -43.528075 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -1.852 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: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -102.759689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.759689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.759689 (E_RNA) where: Base-Base interactions energy: -41.306 where: short stacking energy: -41.306 Base-Backbone interact. energy: 0.108 local terms energy: -61.561984 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -87.186563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.186563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.186563 (E_RNA) where: Base-Base interactions energy: -31.871 where: short stacking energy: -24.999 Base-Backbone interact. energy: -0.101 local terms energy: -55.214461 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -69.841260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.841260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.841260 (E_RNA) where: Base-Base interactions energy: -34.544 where: short stacking energy: -17.163 Base-Backbone interact. energy: -0.190 local terms energy: -35.107288 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -2.005 tors. eta vs tors. theta energy: 4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -65.841348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.841348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.841348 (E_RNA) where: Base-Base interactions energy: -22.293 where: short stacking energy: -11.904 Base-Backbone interact. energy: -0.031 local terms energy: -43.517506 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -6.901 flat angles P-C4'-P energy: -6.947 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -200.160396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.160396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.160396 (E_RNA) where: Base-Base interactions energy: -128.599 where: short stacking energy: -68.102 Base-Backbone interact. energy: 2.805 local terms energy: -74.366692 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -17.989 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -208.456101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.456101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.456101 (E_RNA) where: Base-Base interactions energy: -132.495 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.000 local terms energy: -75.960666 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -173.929108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.929108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.929108 (E_RNA) where: Base-Base interactions energy: -108.926 where: short stacking energy: -26.380 Base-Backbone interact. energy: -0.233 local terms energy: -64.770111 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.637 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -183.175528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.175528 (E_RNA) where: Base-Base interactions energy: -115.373 where: short stacking energy: -47.126 Base-Backbone interact. energy: -0.114 local terms energy: -67.688874 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -157.830582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.830582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.830582 (E_RNA) where: Base-Base interactions energy: -104.176 where: short stacking energy: -39.132 Base-Backbone interact. energy: 0.856 local terms energy: -54.510988 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -82.181026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.181026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.181026 (E_RNA) where: Base-Base interactions energy: -24.007 where: short stacking energy: -23.158 Base-Backbone interact. energy: -0.234 local terms energy: -57.940682 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -112.318263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.318263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.318263 (E_RNA) where: Base-Base interactions energy: -54.326 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.056 local terms energy: -57.935897 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.119 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -73.510220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.510220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.510220 (E_RNA) where: Base-Base interactions energy: -18.488 where: short stacking energy: -17.505 Base-Backbone interact. energy: -0.139 local terms energy: -54.883281 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -5.894 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -80.658028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.658028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.658028 (E_RNA) where: Base-Base interactions energy: -31.445 where: short stacking energy: -21.472 Base-Backbone interact. energy: -0.377 local terms energy: -48.835938 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -4.041 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -66.127307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.127307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.127307 (E_RNA) where: Base-Base interactions energy: -26.164 where: short stacking energy: -12.531 Base-Backbone interact. energy: 0.061 local terms energy: -40.024034 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: 1.833 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: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -216.990683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.990683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.990683 (E_RNA) where: Base-Base interactions energy: -134.425 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.025 local terms energy: -82.540778 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -11.499 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -198.057965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.057965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.057965 (E_RNA) where: Base-Base interactions energy: -122.199 where: short stacking energy: -50.467 Base-Backbone interact. energy: -0.265 local terms energy: -75.593851 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -189.170690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.170690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.170690 (E_RNA) where: Base-Base interactions energy: -119.481 where: short stacking energy: -43.649 Base-Backbone interact. energy: -0.373 local terms energy: -69.317435 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -178.450098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.450098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.450098 (E_RNA) where: Base-Base interactions energy: -108.302 where: short stacking energy: -56.915 Base-Backbone interact. energy: -0.002 local terms energy: -70.146312 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -19.181 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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -198.977867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.977867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.977867 (E_RNA) where: Base-Base interactions energy: -131.451 where: short stacking energy: -55.579 Base-Backbone interact. energy: -0.656 local terms energy: -66.870659 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -86.547940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.547940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.547940 (E_RNA) where: Base-Base interactions energy: -37.633 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.960 local terms energy: -47.955071 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -9.501 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -90.919608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.919608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.919608 (E_RNA) where: Base-Base interactions energy: -30.760 where: short stacking energy: -24.340 Base-Backbone interact. energy: -2.362 local terms energy: -57.797865 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -10.709 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: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -88.569304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.569304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.569304 (E_RNA) where: Base-Base interactions energy: -43.664 where: short stacking energy: -24.036 Base-Backbone interact. energy: -0.202 local terms energy: -44.703632 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: 2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -77.345181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.345181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.345181 (E_RNA) where: Base-Base interactions energy: -25.733 where: short stacking energy: -25.733 Base-Backbone interact. energy: -0.026 local terms energy: -51.585822 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -6.549 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -77.167777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.167777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.167777 (E_RNA) where: Base-Base interactions energy: -27.623 where: short stacking energy: -27.623 Base-Backbone interact. energy: 0.574 local terms energy: -50.119523 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -207.814747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.814747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.814747 (E_RNA) where: Base-Base interactions energy: -130.128 where: short stacking energy: -63.827 Base-Backbone interact. energy: -0.193 local terms energy: -77.494016 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -19.684 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -195.401545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.401545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.401545 (E_RNA) where: Base-Base interactions energy: -129.687 where: short stacking energy: -54.007 Base-Backbone interact. energy: -0.076 local terms energy: -65.638830 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -19.413 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -201.684943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.684943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.684943 (E_RNA) where: Base-Base interactions energy: -127.539 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.011 local terms energy: -74.135136 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -193.206798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.206798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.206798 (E_RNA) where: Base-Base interactions energy: -127.029 where: short stacking energy: -55.819 Base-Backbone interact. energy: -0.600 local terms energy: -65.577514 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -187.110410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.110410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.110410 (E_RNA) where: Base-Base interactions energy: -122.111 where: short stacking energy: -51.356 Base-Backbone interact. energy: -0.809 local terms energy: -64.189818 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -88.594495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.594495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.594495 (E_RNA) where: Base-Base interactions energy: -31.153 where: short stacking energy: -24.166 Base-Backbone interact. energy: -0.000 local terms energy: -57.441128 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -1.053 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -96.674492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.674492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.674492 (E_RNA) where: Base-Base interactions energy: -48.066 where: short stacking energy: -29.436 Base-Backbone interact. energy: -0.395 local terms energy: -48.213774 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -76.231900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.231900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.231900 (E_RNA) where: Base-Base interactions energy: -25.383 where: short stacking energy: -23.269 Base-Backbone interact. energy: -0.010 local terms energy: -50.838520 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -5.119 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: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -91.357041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.357041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.357041 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -28.478 Base-Backbone interact. energy: 0.120 local terms energy: -38.196045 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -9.893 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -76.153974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.153974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.153974 (E_RNA) where: Base-Base interactions energy: -21.149 where: short stacking energy: -18.145 Base-Backbone interact. energy: -0.097 local terms energy: -54.908604 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -2.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -207.294755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.294755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.294755 (E_RNA) where: Base-Base interactions energy: -125.349 where: short stacking energy: -65.165 Base-Backbone interact. energy: -0.709 local terms energy: -81.236473 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -216.274133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.274133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.274133 (E_RNA) where: Base-Base interactions energy: -146.049 where: short stacking energy: -58.389 Base-Backbone interact. energy: -0.005 local terms energy: -70.220236 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -200.142825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.142825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.142825 (E_RNA) where: Base-Base interactions energy: -127.371 where: short stacking energy: -61.192 Base-Backbone interact. energy: 0.739 local terms energy: -73.510753 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -17.887 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: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -187.967397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.967397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.967397 (E_RNA) where: Base-Base interactions energy: -120.531 where: short stacking energy: -52.325 Base-Backbone interact. energy: 0.236 local terms energy: -67.672855 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -14.777 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -147.835351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.835351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.835351 (E_RNA) where: Base-Base interactions energy: -97.458 where: short stacking energy: -34.918 Base-Backbone interact. energy: 1.414 local terms energy: -51.790861 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -93.441314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.441314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.441314 (E_RNA) where: Base-Base interactions energy: -35.497 where: short stacking energy: -35.497 Base-Backbone interact. energy: -0.119 local terms energy: -57.825391 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -4.988 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: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -121.681954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.681954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.681954 (E_RNA) where: Base-Base interactions energy: -69.748 where: short stacking energy: -28.796 Base-Backbone interact. energy: 0.328 local terms energy: -52.262170 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -11.519 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -86.873739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.873739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.873739 (E_RNA) where: Base-Base interactions energy: -33.164 where: short stacking energy: -21.386 Base-Backbone interact. energy: -0.069 local terms energy: -53.640806 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -73.604800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.604800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.604800 (E_RNA) where: Base-Base interactions energy: -23.656 where: short stacking energy: -22.177 Base-Backbone interact. energy: -0.179 local terms energy: -49.769046 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -75.528029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.528029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.528029 (E_RNA) where: Base-Base interactions energy: -26.448 where: short stacking energy: -26.168 Base-Backbone interact. energy: 0.488 local terms energy: -49.568298 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -204.744335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.744335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.744335 (E_RNA) where: Base-Base interactions energy: -131.963 where: short stacking energy: -64.678 Base-Backbone interact. energy: -0.003 local terms energy: -72.777633 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -19.609 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -213.762440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.762440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.762440 (E_RNA) where: Base-Base interactions energy: -149.313 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.084 local terms energy: -64.365704 where: bonds (distance) C4'-P energy: -9.106 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -209.661278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.661278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.661278 (E_RNA) where: Base-Base interactions energy: -135.424 where: short stacking energy: -67.407 Base-Backbone interact. energy: 0.197 local terms energy: -74.434065 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -13.340 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: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -151.301408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.301408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.301408 (E_RNA) where: Base-Base interactions energy: -89.825 where: short stacking energy: -47.775 Base-Backbone interact. energy: -0.287 local terms energy: -61.188738 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -177.321678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.321678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.321678 (E_RNA) where: Base-Base interactions energy: -113.249 where: short stacking energy: -49.760 Base-Backbone interact. energy: -0.246 local terms energy: -63.827502 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -15.307 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -93.582318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.582318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.582318 (E_RNA) where: Base-Base interactions energy: -43.049 where: short stacking energy: -28.984 Base-Backbone interact. energy: -0.225 local terms energy: -50.307498 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -79.191320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.191320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.191320 (E_RNA) where: Base-Base interactions energy: -31.994 where: short stacking energy: -28.891 Base-Backbone interact. energy: -0.174 local terms energy: -47.022543 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -1.117 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -77.343037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.343037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.343037 (E_RNA) where: Base-Base interactions energy: -22.075 where: short stacking energy: -19.814 Base-Backbone interact. energy: -0.284 local terms energy: -54.983806 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: 0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -77.103190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.103190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.103190 (E_RNA) where: Base-Base interactions energy: -30.503 where: short stacking energy: -31.703 Base-Backbone interact. energy: -0.102 local terms energy: -46.498303 where: bonds (distance) C4'-P energy: -8.540 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -5.662 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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -76.261177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.261177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.261177 (E_RNA) where: Base-Base interactions energy: -36.070 where: short stacking energy: -27.221 Base-Backbone interact. energy: -0.047 local terms energy: -40.143642 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -219.525142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.525142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.525142 (E_RNA) where: Base-Base interactions energy: -141.537 where: short stacking energy: -64.538 Base-Backbone interact. energy: -0.004 local terms energy: -77.983520 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -210.426487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.426487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.426487 (E_RNA) where: Base-Base interactions energy: -133.626 where: short stacking energy: -56.905 Base-Backbone interact. energy: 0.104 local terms energy: -76.904938 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -189.010143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.010143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.010143 (E_RNA) where: Base-Base interactions energy: -115.789 where: short stacking energy: -55.928 Base-Backbone interact. energy: -0.006 local terms energy: -73.214977 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -166.701993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.701993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.701993 (E_RNA) where: Base-Base interactions energy: -112.320 where: short stacking energy: -43.371 Base-Backbone interact. energy: -0.123 local terms energy: -54.258851 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -187.893825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.893825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.893825 (E_RNA) where: Base-Base interactions energy: -128.208 where: short stacking energy: -43.372 Base-Backbone interact. energy: -0.117 local terms energy: -59.569707 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -99.901408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.901408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.901408 (E_RNA) where: Base-Base interactions energy: -54.252 where: short stacking energy: -22.881 Base-Backbone interact. energy: -0.200 local terms energy: -45.449668 where: bonds (distance) C4'-P energy: -8.456 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -81.882432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.882432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.882432 (E_RNA) where: Base-Base interactions energy: -34.313 where: short stacking energy: -32.323 Base-Backbone interact. energy: -0.300 local terms energy: -47.269396 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -88.218502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.218502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.218502 (E_RNA) where: Base-Base interactions energy: -35.629 where: short stacking energy: -19.789 Base-Backbone interact. energy: -0.326 local terms energy: -52.263573 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -10.766 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -5.262 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -85.876461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.876461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.876461 (E_RNA) where: Base-Base interactions energy: -33.846 where: short stacking energy: -27.211 Base-Backbone interact. energy: -0.266 local terms energy: -51.763699 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -72.191483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.191483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.191483 (E_RNA) where: Base-Base interactions energy: -32.388 where: short stacking energy: -9.330 Base-Backbone interact. energy: 0.194 local terms energy: -39.998206 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -7.632 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: 4.530 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -215.352231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.352231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.352231 (E_RNA) where: Base-Base interactions energy: -138.653 where: short stacking energy: -52.987 Base-Backbone interact. energy: -0.032 local terms energy: -76.667829 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -208.272180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.272180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.272180 (E_RNA) where: Base-Base interactions energy: -131.193 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.003 local terms energy: -77.076823 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -20.519 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: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -200.005200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.005200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.005200 (E_RNA) where: Base-Base interactions energy: -125.309 where: short stacking energy: -54.826 Base-Backbone interact. energy: -1.435 local terms energy: -73.261110 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -169.299171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.299171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.299171 (E_RNA) where: Base-Base interactions energy: -117.220 where: short stacking energy: -29.726 Base-Backbone interact. energy: -0.968 local terms energy: -51.111415 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -167.745269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.745269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.745269 (E_RNA) where: Base-Base interactions energy: -95.564 where: short stacking energy: -50.087 Base-Backbone interact. energy: -0.326 local terms energy: -71.855273 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -13.642 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -88.747369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.747369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.747369 (E_RNA) where: Base-Base interactions energy: -37.677 where: short stacking energy: -34.862 Base-Backbone interact. energy: -0.016 local terms energy: -51.054493 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -93.073202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.073202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.073202 (E_RNA) where: Base-Base interactions energy: -41.801 where: short stacking energy: -21.607 Base-Backbone interact. energy: -0.132 local terms energy: -51.140258 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: 1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -88.653204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.653204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.653204 (E_RNA) where: Base-Base interactions energy: -35.106 where: short stacking energy: -31.108 Base-Backbone interact. energy: -0.020 local terms energy: -53.527633 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -77.192012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.192012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.192012 (E_RNA) where: Base-Base interactions energy: -37.622 where: short stacking energy: -24.467 Base-Backbone interact. energy: -0.266 local terms energy: -39.303259 where: bonds (distance) C4'-P energy: -9.072 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: 5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -78.220775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.220775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.220775 (E_RNA) where: Base-Base interactions energy: -37.529 where: short stacking energy: -20.126 Base-Backbone interact. energy: -0.101 local terms energy: -40.591156 where: bonds (distance) C4'-P energy: -6.894 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -214.246179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.246179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.246179 (E_RNA) where: Base-Base interactions energy: -141.497 where: short stacking energy: -62.443 Base-Backbone interact. energy: -0.021 local terms energy: -72.727813 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -19.524 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -212.284883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.284883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.284883 (E_RNA) where: Base-Base interactions energy: -141.043 where: short stacking energy: -63.403 Base-Backbone interact. energy: -0.004 local terms energy: -71.237721 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -200.257102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.257102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.257102 (E_RNA) where: Base-Base interactions energy: -127.261 where: short stacking energy: -58.221 Base-Backbone interact. energy: -0.418 local terms energy: -72.578207 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -19.834 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -176.169878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.169878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.169878 (E_RNA) where: Base-Base interactions energy: -113.106 where: short stacking energy: -35.544 Base-Backbone interact. energy: -1.964 local terms energy: -61.099948 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -8.257 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: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -159.933614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.933614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.933614 (E_RNA) where: Base-Base interactions energy: -98.228 where: short stacking energy: -43.595 Base-Backbone interact. energy: 0.323 local terms energy: -62.028911 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -84.384501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.384501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.384501 (E_RNA) where: Base-Base interactions energy: -29.735 where: short stacking energy: -18.683 Base-Backbone interact. energy: -0.844 local terms energy: -53.804578 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -3.167 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -91.174419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.174419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.174419 (E_RNA) where: Base-Base interactions energy: -35.154 where: short stacking energy: -25.828 Base-Backbone interact. energy: -0.223 local terms energy: -55.797308 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -10.625 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -2.535 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: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -86.027700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.027700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.027700 (E_RNA) where: Base-Base interactions energy: -37.497 where: short stacking energy: -18.764 Base-Backbone interact. energy: 0.657 local terms energy: -49.187402 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -1.432 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: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -76.451000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.451000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.451000 (E_RNA) where: Base-Base interactions energy: -21.603 where: short stacking energy: -21.603 Base-Backbone interact. energy: -0.028 local terms energy: -54.820406 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -1.698 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: 306 Temperature: 1.350000 Total energy: -80.985634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.985634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.985634 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -27.026 Base-Backbone interact. energy: -0.065 local terms energy: -42.347607 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -3.506 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: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -226.077425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.077425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.077425 (E_RNA) where: Base-Base interactions energy: -143.943 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.101 local terms energy: -82.034017 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -206.640657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.640657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.640657 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -49.543 Base-Backbone interact. energy: -1.570 local terms energy: -61.096725 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -195.083263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.083263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.083263 (E_RNA) where: Base-Base interactions energy: -123.811 where: short stacking energy: -58.392 Base-Backbone interact. energy: 0.278 local terms energy: -71.550595 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -18.713 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -196.408900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.408900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.408900 (E_RNA) where: Base-Base interactions energy: -135.060 where: short stacking energy: -35.096 Base-Backbone interact. energy: -0.827 local terms energy: -60.522496 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -10.903 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: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -155.349378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.349378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.349378 (E_RNA) where: Base-Base interactions energy: -101.590 where: short stacking energy: -40.205 Base-Backbone interact. energy: -1.009 local terms energy: -52.750275 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -96.162676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.162676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.162676 (E_RNA) where: Base-Base interactions energy: -46.673 where: short stacking energy: -35.427 Base-Backbone interact. energy: -0.272 local terms energy: -49.218029 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -89.666535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.666535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.666535 (E_RNA) where: Base-Base interactions energy: -36.101 where: short stacking energy: -28.267 Base-Backbone interact. energy: -0.016 local terms energy: -53.549566 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -77.475398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.475398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.475398 (E_RNA) where: Base-Base interactions energy: -26.885 where: short stacking energy: -23.830 Base-Backbone interact. energy: -0.115 local terms energy: -50.475680 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -5.927 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: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -76.323557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.323557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.323557 (E_RNA) where: Base-Base interactions energy: -23.554 where: short stacking energy: -22.634 Base-Backbone interact. energy: -0.146 local terms energy: -52.623937 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -75.025987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.025987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.025987 (E_RNA) where: Base-Base interactions energy: -32.633 where: short stacking energy: -20.672 Base-Backbone interact. energy: 1.337 local terms energy: -43.729511 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: 0.248 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: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -227.245239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.245239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.245239 (E_RNA) where: Base-Base interactions energy: -145.498 where: short stacking energy: -62.489 Base-Backbone interact. energy: -0.100 local terms energy: -81.647065 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -196.705010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.705010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.705010 (E_RNA) where: Base-Base interactions energy: -124.305 where: short stacking energy: -53.675 Base-Backbone interact. energy: -0.237 local terms energy: -72.163024 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -204.991030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.991030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.991030 (E_RNA) where: Base-Base interactions energy: -152.957 where: short stacking energy: -33.015 Base-Backbone interact. energy: -0.813 local terms energy: -51.220643 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -172.678682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.678682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.678682 (E_RNA) where: Base-Base interactions energy: -115.201 where: short stacking energy: -42.864 Base-Backbone interact. energy: -1.076 local terms energy: -56.401734 where: bonds (distance) C4'-P energy: -9.126 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -145.376521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.376521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.376521 (E_RNA) where: Base-Base interactions energy: -90.433 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.375 local terms energy: -54.568602 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -5.703 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -100.852210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.852210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.852210 (E_RNA) where: Base-Base interactions energy: -54.523 where: short stacking energy: -16.650 Base-Backbone interact. energy: -0.183 local terms energy: -46.146726 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: 1.431 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -75.414522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.414522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.414522 (E_RNA) where: Base-Base interactions energy: -27.821 where: short stacking energy: -13.715 Base-Backbone interact. energy: -0.198 local terms energy: -47.395937 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -79.212503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.212503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.212503 (E_RNA) where: Base-Base interactions energy: -37.957 where: short stacking energy: -8.951 Base-Backbone interact. energy: -0.756 local terms energy: -40.499589 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -6.518 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: 4.711 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -72.662446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.662446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.662446 (E_RNA) where: Base-Base interactions energy: -21.746 where: short stacking energy: -15.862 Base-Backbone interact. energy: -0.476 local terms energy: -50.440206 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -1.373 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: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -77.262854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.262854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.262854 (E_RNA) where: Base-Base interactions energy: -28.972 where: short stacking energy: -23.791 Base-Backbone interact. energy: 0.075 local terms energy: -48.366124 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -10.420 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -217.696672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.696672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.696672 (E_RNA) where: Base-Base interactions energy: -143.269 where: short stacking energy: -53.171 Base-Backbone interact. energy: -0.105 local terms energy: -74.322248 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -21.129 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -217.280627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.280627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.280627 (E_RNA) where: Base-Base interactions energy: -141.162 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.118 local terms energy: -76.000635 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -199.768048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.768048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.768048 (E_RNA) where: Base-Base interactions energy: -134.788 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.557 local terms energy: -64.422700 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -9.068 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -154.572772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.572772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.572772 (E_RNA) where: Base-Base interactions energy: -102.715 where: short stacking energy: -46.284 Base-Backbone interact. energy: -0.105 local terms energy: -51.753584 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -7.014 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -165.152587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.152587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.152587 (E_RNA) where: Base-Base interactions energy: -102.236 where: short stacking energy: -40.630 Base-Backbone interact. energy: 0.634 local terms energy: -63.550244 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -92.827938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.827938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.827938 (E_RNA) where: Base-Base interactions energy: -39.374 where: short stacking energy: -33.393 Base-Backbone interact. energy: 0.768 local terms energy: -54.221871 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -81.285593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.285593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.285593 (E_RNA) where: Base-Base interactions energy: -29.573 where: short stacking energy: -25.621 Base-Backbone interact. energy: -0.057 local terms energy: -51.655604 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -0.834 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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -80.613301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.613301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.613301 (E_RNA) where: Base-Base interactions energy: -33.229 where: short stacking energy: -23.442 Base-Backbone interact. energy: -0.109 local terms energy: -47.275821 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: -2.400 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -77.462792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.462792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.462792 (E_RNA) where: Base-Base interactions energy: -25.008 where: short stacking energy: -20.380 Base-Backbone interact. energy: -0.156 local terms energy: -52.299191 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -11.776 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: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -69.054078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.054078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.054078 (E_RNA) where: Base-Base interactions energy: -21.863 where: short stacking energy: -9.785 Base-Backbone interact. energy: -0.215 local terms energy: -46.976751 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -8.420 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -218.678048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.678048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.678048 (E_RNA) where: Base-Base interactions energy: -142.123 where: short stacking energy: -59.925 Base-Backbone interact. energy: -0.106 local terms energy: -76.449077 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -21.597 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -214.546349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.546349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.546349 (E_RNA) where: Base-Base interactions energy: -142.248 where: short stacking energy: -61.758 Base-Backbone interact. energy: -0.180 local terms energy: -72.118530 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -188.105798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.105798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.105798 (E_RNA) where: Base-Base interactions energy: -123.273 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.447 local terms energy: -64.385989 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -10.698 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -174.641862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.641862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.641862 (E_RNA) where: Base-Base interactions energy: -114.285 where: short stacking energy: -57.531 Base-Backbone interact. energy: 0.344 local terms energy: -60.701302 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -3.576 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -102.547984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.547984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.547984 (E_RNA) where: Base-Base interactions energy: -43.698 where: short stacking energy: -43.698 Base-Backbone interact. energy: -0.045 local terms energy: -58.804484 where: bonds (distance) C4'-P energy: -6.204 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -13.729 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -171.220311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.220311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.220311 (E_RNA) where: Base-Base interactions energy: -113.399 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.395 local terms energy: -57.427094 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -90.992665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.992665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.992665 (E_RNA) where: Base-Base interactions energy: -35.853 where: short stacking energy: -28.481 Base-Backbone interact. energy: -0.075 local terms energy: -55.063956 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -9.406 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -84.886047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.886047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.886047 (E_RNA) where: Base-Base interactions energy: -34.626 where: short stacking energy: -19.073 Base-Backbone interact. energy: 0.034 local terms energy: -50.293757 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -6.579 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -67.708496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.708496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.708496 (E_RNA) where: Base-Base interactions energy: -16.786 where: short stacking energy: -16.310 Base-Backbone interact. energy: -0.809 local terms energy: -50.113936 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -8.636 flat angles P-C4'-P energy: -12.332 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -63.557988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.557988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.557988 (E_RNA) where: Base-Base interactions energy: -13.018 where: short stacking energy: -10.391 Base-Backbone interact. energy: -0.261 local terms energy: -50.278703 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: 1.445 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: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -223.019398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.019398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.019398 (E_RNA) where: Base-Base interactions energy: -146.788 where: short stacking energy: -61.065 Base-Backbone interact. energy: -0.116 local terms energy: -76.115319 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -21.936 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -187.556934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.556934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.556934 (E_RNA) where: Base-Base interactions energy: -127.646 where: short stacking energy: -41.659 Base-Backbone interact. energy: -0.951 local terms energy: -58.959729 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -183.687559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.687559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.687559 (E_RNA) where: Base-Base interactions energy: -114.430 where: short stacking energy: -55.476 Base-Backbone interact. energy: -0.086 local terms energy: -69.171662 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -175.778496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.778496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.778496 (E_RNA) where: Base-Base interactions energy: -113.210 where: short stacking energy: -45.336 Base-Backbone interact. energy: -0.652 local terms energy: -61.917210 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -102.010573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.010573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.010573 (E_RNA) where: Base-Base interactions energy: -48.612 where: short stacking energy: -33.014 Base-Backbone interact. energy: 0.252 local terms energy: -53.650339 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -9.882 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -176.206482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.206482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.206482 (E_RNA) where: Base-Base interactions energy: -109.418 where: short stacking energy: -42.175 Base-Backbone interact. energy: -0.090 local terms energy: -66.698178 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -94.543768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.543768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.543768 (E_RNA) where: Base-Base interactions energy: -38.157 where: short stacking energy: -31.482 Base-Backbone interact. energy: -1.084 local terms energy: -55.302694 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -85.416703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.416703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.416703 (E_RNA) where: Base-Base interactions energy: -32.231 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.008 local terms energy: -53.178260 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -73.241607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.241607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.241607 (E_RNA) where: Base-Base interactions energy: -40.331 where: short stacking energy: -25.462 Base-Backbone interact. energy: 0.407 local terms energy: -33.317124 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: 2.845 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -71.596484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.596484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.596484 (E_RNA) where: Base-Base interactions energy: -31.411 where: short stacking energy: -11.693 Base-Backbone interact. energy: 0.580 local terms energy: -40.765610 where: bonds (distance) C4'-P energy: -7.977 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -5.218 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -218.609393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.609393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.609393 (E_RNA) where: Base-Base interactions energy: -141.979 where: short stacking energy: -62.026 Base-Backbone interact. energy: -0.056 local terms energy: -76.574476 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -208.301381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.301381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.301381 (E_RNA) where: Base-Base interactions energy: -143.698 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.870 local terms energy: -63.733043 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -194.590386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.590386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.590386 (E_RNA) where: Base-Base interactions energy: -119.324 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.690 local terms energy: -74.575553 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -198.251615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.251615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.251615 (E_RNA) where: Base-Base interactions energy: -126.484 where: short stacking energy: -47.982 Base-Backbone interact. energy: -0.016 local terms energy: -71.751605 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -175.938977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.938977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.938977 (E_RNA) where: Base-Base interactions energy: -114.771 where: short stacking energy: -54.351 Base-Backbone interact. energy: -0.004 local terms energy: -61.164044 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -13.731 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -87.920192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.920192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.920192 (E_RNA) where: Base-Base interactions energy: -39.847 where: short stacking energy: -23.650 Base-Backbone interact. energy: 0.479 local terms energy: -48.551641 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -10.192 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -93.887622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.887622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.887622 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -20.815 Base-Backbone interact. energy: -0.141 local terms energy: -49.273297 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -8.763 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -5.369 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -73.482087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.482087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.482087 (E_RNA) where: Base-Base interactions energy: -24.112 where: short stacking energy: -25.612 Base-Backbone interact. energy: 1.365 local terms energy: -50.734835 where: bonds (distance) C4'-P energy: -8.132 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -70.704186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.704186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.704186 (E_RNA) where: Base-Base interactions energy: -23.658 where: short stacking energy: -22.095 Base-Backbone interact. energy: -0.489 local terms energy: -46.556800 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -4.265 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: 312 Temperature: 1.350000 Total energy: -71.075128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.075128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.075128 (E_RNA) where: Base-Base interactions energy: -19.569 where: short stacking energy: -17.908 Base-Backbone interact. energy: -0.133 local terms energy: -51.372936 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -223.207880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.207880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.207880 (E_RNA) where: Base-Base interactions energy: -150.543 where: short stacking energy: -67.184 Base-Backbone interact. energy: -0.002 local terms energy: -72.663151 where: bonds (distance) C4'-P energy: -9.383 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -190.148355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.148355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.148355 (E_RNA) where: Base-Base interactions energy: -128.723 where: short stacking energy: -47.984 Base-Backbone interact. energy: -0.497 local terms energy: -60.928538 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -206.271868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.271868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.271868 (E_RNA) where: Base-Base interactions energy: -141.057 where: short stacking energy: -51.401 Base-Backbone interact. energy: -0.332 local terms energy: -64.883323 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -185.969434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.969434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.969434 (E_RNA) where: Base-Base interactions energy: -120.389 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.001 local terms energy: -65.579138 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -16.248 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -186.362782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.362782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.362782 (E_RNA) where: Base-Base interactions energy: -114.704 where: short stacking energy: -56.326 Base-Backbone interact. energy: 0.650 local terms energy: -72.308154 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -18.537 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -90.334479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.334479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.334479 (E_RNA) where: Base-Base interactions energy: -37.079 where: short stacking energy: -19.880 Base-Backbone interact. energy: -0.347 local terms energy: -52.908535 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -84.735285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.735285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.735285 (E_RNA) where: Base-Base interactions energy: -37.232 where: short stacking energy: -25.680 Base-Backbone interact. energy: 0.608 local terms energy: -48.111511 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -7.403 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -86.289292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.289292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.289292 (E_RNA) where: Base-Base interactions energy: -38.106 where: short stacking energy: -22.064 Base-Backbone interact. energy: -0.325 local terms energy: -47.857935 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -86.745464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.745464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.745464 (E_RNA) where: Base-Base interactions energy: -37.426 where: short stacking energy: -29.132 Base-Backbone interact. energy: -0.154 local terms energy: -49.165491 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -78.268300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.268300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.268300 (E_RNA) where: Base-Base interactions energy: -28.605 where: short stacking energy: -28.605 Base-Backbone interact. energy: -0.091 local terms energy: -49.572062 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -214.561432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.561432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.561432 (E_RNA) where: Base-Base interactions energy: -136.583 where: short stacking energy: -57.656 Base-Backbone interact. energy: -0.028 local terms energy: -77.950164 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -210.232399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.232399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.232399 (E_RNA) where: Base-Base interactions energy: -132.611 where: short stacking energy: -55.958 Base-Backbone interact. energy: -0.063 local terms energy: -77.558236 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -187.582260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.582260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.582260 (E_RNA) where: Base-Base interactions energy: -115.238 where: short stacking energy: -58.362 Base-Backbone interact. energy: -1.769 local terms energy: -70.574938 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -186.930240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.930240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.930240 (E_RNA) where: Base-Base interactions energy: -128.523 where: short stacking energy: -25.579 Base-Backbone interact. energy: -1.717 local terms energy: -56.690668 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -2.048 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -170.141540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.141540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.141540 (E_RNA) where: Base-Base interactions energy: -107.319 where: short stacking energy: -50.629 Base-Backbone interact. energy: -0.055 local terms energy: -62.767634 where: bonds (distance) C4'-P energy: -9.907 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -94.466029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.466029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.466029 (E_RNA) where: Base-Base interactions energy: -36.388 where: short stacking energy: -36.388 Base-Backbone interact. energy: -0.095 local terms energy: -57.982432 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -76.987785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.987785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.987785 (E_RNA) where: Base-Base interactions energy: -27.930 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.089 local terms energy: -48.969131 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -86.048798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.048798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.048798 (E_RNA) where: Base-Base interactions energy: -32.328 where: short stacking energy: -22.684 Base-Backbone interact. energy: -0.080 local terms energy: -53.640805 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -10.244 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -79.605142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.605142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.605142 (E_RNA) where: Base-Base interactions energy: -25.975 where: short stacking energy: -25.975 Base-Backbone interact. energy: -0.399 local terms energy: -53.231371 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -72.389566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.389566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.389566 (E_RNA) where: Base-Base interactions energy: -26.464 where: short stacking energy: -22.366 Base-Backbone interact. energy: -0.186 local terms energy: -45.739583 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -216.799571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.799571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.799571 (E_RNA) where: Base-Base interactions energy: -138.794 where: short stacking energy: -57.029 Base-Backbone interact. energy: -0.089 local terms energy: -77.917167 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -21.384 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -202.913825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.913825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.913825 (E_RNA) where: Base-Base interactions energy: -131.130 where: short stacking energy: -53.571 Base-Backbone interact. energy: -0.146 local terms energy: -71.638251 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -182.713314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.713314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.713314 (E_RNA) where: Base-Base interactions energy: -118.173 where: short stacking energy: -53.490 Base-Backbone interact. energy: -0.891 local terms energy: -63.649688 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -13.447 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: 315 Temperature: 1.050000 Total energy: -209.280817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.280817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.280817 (E_RNA) where: Base-Base interactions energy: -135.716 where: short stacking energy: -57.151 Base-Backbone interact. energy: -1.091 local terms energy: -72.473185 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -9.421 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: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -180.501331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.501331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.501331 (E_RNA) where: Base-Base interactions energy: -113.089 where: short stacking energy: -51.184 Base-Backbone interact. energy: -0.601 local terms energy: -66.811288 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -85.022731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.022731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.022731 (E_RNA) where: Base-Base interactions energy: -31.810 where: short stacking energy: -27.348 Base-Backbone interact. energy: -0.078 local terms energy: -53.135318 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -85.381113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.381113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.381113 (E_RNA) where: Base-Base interactions energy: -28.023 where: short stacking energy: -27.328 Base-Backbone interact. energy: 0.066 local terms energy: -57.423417 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -88.387924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.387924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.387924 (E_RNA) where: Base-Base interactions energy: -37.698 where: short stacking energy: -21.837 Base-Backbone interact. energy: -0.832 local terms energy: -49.858529 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -4.990 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -71.072969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.072969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.072969 (E_RNA) where: Base-Base interactions energy: -30.565 where: short stacking energy: -17.561 Base-Backbone interact. energy: -0.186 local terms energy: -40.322096 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: 1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -67.816800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.816800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.816800 (E_RNA) where: Base-Base interactions energy: -22.954 where: short stacking energy: -22.498 Base-Backbone interact. energy: -0.274 local terms energy: -44.588936 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: 2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -215.202124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.202124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.202124 (E_RNA) where: Base-Base interactions energy: -140.717 where: short stacking energy: -51.175 Base-Backbone interact. energy: -0.093 local terms energy: -74.391892 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -202.612585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.612585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.612585 (E_RNA) where: Base-Base interactions energy: -136.144 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.697 local terms energy: -65.771880 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -3.502 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -196.351019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.351019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.351019 (E_RNA) where: Base-Base interactions energy: -122.714 where: short stacking energy: -49.510 Base-Backbone interact. energy: -0.737 local terms energy: -72.900333 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -172.421727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.421727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.421727 (E_RNA) where: Base-Base interactions energy: -103.955 where: short stacking energy: -53.636 Base-Backbone interact. energy: -0.270 local terms energy: -68.197287 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -12.838 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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -187.293623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.293623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.293623 (E_RNA) where: Base-Base interactions energy: -116.623 where: short stacking energy: -54.743 Base-Backbone interact. energy: -0.066 local terms energy: -70.604912 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -138.690006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.690006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.690006 (E_RNA) where: Base-Base interactions energy: -82.692 where: short stacking energy: -31.969 Base-Backbone interact. energy: -0.211 local terms energy: -55.786935 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -2.370 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -94.635443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.635443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.635443 (E_RNA) where: Base-Base interactions energy: -49.669 where: short stacking energy: -23.294 Base-Backbone interact. energy: -0.274 local terms energy: -44.692256 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -86.895385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.895385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.895385 (E_RNA) where: Base-Base interactions energy: -41.825 where: short stacking energy: -29.628 Base-Backbone interact. energy: -0.039 local terms energy: -45.031465 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -8.128 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -73.216161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.216161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.216161 (E_RNA) where: Base-Base interactions energy: -29.691 where: short stacking energy: -16.786 Base-Backbone interact. energy: -0.074 local terms energy: -43.451104 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: 0.038 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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -72.809200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.809200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.809200 (E_RNA) where: Base-Base interactions energy: -31.255 where: short stacking energy: -16.796 Base-Backbone interact. energy: 1.169 local terms energy: -42.722592 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -9.384 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -207.841235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.841235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.841235 (E_RNA) where: Base-Base interactions energy: -135.338 where: short stacking energy: -59.874 Base-Backbone interact. energy: -0.090 local terms energy: -72.412903 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -204.731540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.731540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.731540 (E_RNA) where: Base-Base interactions energy: -137.446 where: short stacking energy: -52.907 Base-Backbone interact. energy: -0.259 local terms energy: -67.026283 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -197.354545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.354545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.354545 (E_RNA) where: Base-Base interactions energy: -121.081 where: short stacking energy: -54.490 Base-Backbone interact. energy: -0.077 local terms energy: -76.196299 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -19.579 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: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -180.895297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.895297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.895297 (E_RNA) where: Base-Base interactions energy: -117.300 where: short stacking energy: -48.468 Base-Backbone interact. energy: -0.064 local terms energy: -63.530868 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -159.644168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.644168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.644168 (E_RNA) where: Base-Base interactions energy: -94.661 where: short stacking energy: -50.005 Base-Backbone interact. energy: -0.029 local terms energy: -64.954403 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -141.922943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.922943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.922943 (E_RNA) where: Base-Base interactions energy: -80.669 where: short stacking energy: -31.478 Base-Backbone interact. energy: -0.189 local terms energy: -61.065652 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -5.597 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: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -98.694061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.694061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.694061 (E_RNA) where: Base-Base interactions energy: -38.462 where: short stacking energy: -29.854 Base-Backbone interact. energy: -1.353 local terms energy: -58.879044 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -84.420448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.420448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.420448 (E_RNA) where: Base-Base interactions energy: -32.454 where: short stacking energy: -25.755 Base-Backbone interact. energy: -0.175 local terms energy: -51.791310 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -69.836168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.836168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.836168 (E_RNA) where: Base-Base interactions energy: -20.878 where: short stacking energy: -20.878 Base-Backbone interact. energy: -0.031 local terms energy: -48.927290 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -82.715919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.715919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.715919 (E_RNA) where: Base-Base interactions energy: -41.099 where: short stacking energy: -23.184 Base-Backbone interact. energy: -0.847 local terms energy: -40.769252 where: bonds (distance) C4'-P energy: -10.125 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -0.007 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -209.298774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.298774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.298774 (E_RNA) where: Base-Base interactions energy: -133.783 where: short stacking energy: -51.998 Base-Backbone interact. energy: -0.267 local terms energy: -75.248517 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -205.756697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.756697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.756697 (E_RNA) where: Base-Base interactions energy: -129.211 where: short stacking energy: -50.195 Base-Backbone interact. energy: -0.636 local terms energy: -75.909758 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -10.451 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: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -191.232610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.232610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.232610 (E_RNA) where: Base-Base interactions energy: -129.496 where: short stacking energy: -55.028 Base-Backbone interact. energy: -0.016 local terms energy: -61.720415 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: 0.234 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -188.415110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.415110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.415110 (E_RNA) where: Base-Base interactions energy: -113.126 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.347 local terms energy: -74.942752 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -14.883 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -177.501346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.501346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.501346 (E_RNA) where: Base-Base interactions energy: -112.814 where: short stacking energy: -46.753 Base-Backbone interact. energy: -1.579 local terms energy: -63.108756 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -100.653211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.653211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.653211 (E_RNA) where: Base-Base interactions energy: -48.305 where: short stacking energy: -33.048 Base-Backbone interact. energy: -0.061 local terms energy: -52.286493 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -6.500 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: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -81.038875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.038875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.038875 (E_RNA) where: Base-Base interactions energy: -30.906 where: short stacking energy: -23.539 Base-Backbone interact. energy: -0.310 local terms energy: -49.822952 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -86.156352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.156352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.156352 (E_RNA) where: Base-Base interactions energy: -33.916 where: short stacking energy: -19.832 Base-Backbone interact. energy: -0.339 local terms energy: -51.901366 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -73.336615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.336615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.336615 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -16.215 Base-Backbone interact. energy: -0.677 local terms energy: -39.308440 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -76.683584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.683584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.683584 (E_RNA) where: Base-Base interactions energy: -21.671 where: short stacking energy: -20.054 Base-Backbone interact. energy: 0.048 local terms energy: -55.060752 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -9.564 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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -203.043077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.043077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.043077 (E_RNA) where: Base-Base interactions energy: -131.035 where: short stacking energy: -53.316 Base-Backbone interact. energy: 0.028 local terms energy: -72.035652 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -14.578 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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -210.782153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.782153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.782153 (E_RNA) where: Base-Base interactions energy: -135.954 where: short stacking energy: -55.305 Base-Backbone interact. energy: -1.260 local terms energy: -73.568802 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -205.441924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.441924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.441924 (E_RNA) where: Base-Base interactions energy: -130.414 where: short stacking energy: -57.107 Base-Backbone interact. energy: -0.009 local terms energy: -75.018583 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -20.197 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: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -192.725313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.725313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.725313 (E_RNA) where: Base-Base interactions energy: -128.070 where: short stacking energy: -61.618 Base-Backbone interact. energy: 0.345 local terms energy: -64.999410 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -169.401014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.401014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.401014 (E_RNA) where: Base-Base interactions energy: -103.723 where: short stacking energy: -53.881 Base-Backbone interact. energy: -0.006 local terms energy: -65.672172 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -15.643 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: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -95.757089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.757089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.757089 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -38.264 Base-Backbone interact. energy: -0.616 local terms energy: -56.801233 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -82.969521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.969521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.969521 (E_RNA) where: Base-Base interactions energy: -35.776 where: short stacking energy: -25.194 Base-Backbone interact. energy: -1.635 local terms energy: -45.558324 where: bonds (distance) C4'-P energy: -6.257 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -81.945295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.945295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.945295 (E_RNA) where: Base-Base interactions energy: -26.848 where: short stacking energy: -20.997 Base-Backbone interact. energy: -0.134 local terms energy: -54.963211 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -6.775 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -78.628642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.628642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.628642 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -30.908 Base-Backbone interact. energy: -0.093 local terms energy: -46.284440 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -6.571 flat angles P-C4'-P energy: -7.723 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: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -66.519405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.519405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.519405 (E_RNA) where: Base-Base interactions energy: -20.437 where: short stacking energy: -20.250 Base-Backbone interact. energy: -0.031 local terms energy: -46.051099 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -1.653 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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -204.717247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.717247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.717247 (E_RNA) where: Base-Base interactions energy: -124.708 where: short stacking energy: -64.924 Base-Backbone interact. energy: -0.002 local terms energy: -80.006563 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -20.397 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: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -194.911856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.911856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.911856 (E_RNA) where: Base-Base interactions energy: -124.425 where: short stacking energy: -53.352 Base-Backbone interact. energy: -0.073 local terms energy: -70.414052 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -204.497244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.497244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.497244 (E_RNA) where: Base-Base interactions energy: -130.688 where: short stacking energy: -49.723 Base-Backbone interact. energy: -1.255 local terms energy: -72.553904 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -199.068093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.068093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.068093 (E_RNA) where: Base-Base interactions energy: -129.542 where: short stacking energy: -43.948 Base-Backbone interact. energy: -0.043 local terms energy: -69.482262 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -10.031 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -166.350405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.350405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.350405 (E_RNA) where: Base-Base interactions energy: -104.233 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.078 local terms energy: -62.038888 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -93.196496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.196496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.196496 (E_RNA) where: Base-Base interactions energy: -38.762 where: short stacking energy: -26.663 Base-Backbone interact. energy: -0.286 local terms energy: -54.148580 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -4.438 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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -120.351968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.351968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.351968 (E_RNA) where: Base-Base interactions energy: -70.186 where: short stacking energy: -36.379 Base-Backbone interact. energy: -0.211 local terms energy: -49.954787 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -6.261 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -83.700065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.700065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.700065 (E_RNA) where: Base-Base interactions energy: -35.288 where: short stacking energy: -20.543 Base-Backbone interact. energy: 0.019 local terms energy: -48.430599 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -4.802 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -70.281777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.281777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.281777 (E_RNA) where: Base-Base interactions energy: -20.433 where: short stacking energy: -20.433 Base-Backbone interact. energy: -0.254 local terms energy: -49.595207 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -9.775 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: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -77.721609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.721609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.721609 (E_RNA) where: Base-Base interactions energy: -24.309 where: short stacking energy: -20.524 Base-Backbone interact. energy: -0.075 local terms energy: -53.337223 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -204.764717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.764717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.764717 (E_RNA) where: Base-Base interactions energy: -136.367 where: short stacking energy: -48.941 Base-Backbone interact. energy: -0.942 local terms energy: -67.455380 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -14.927 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -206.732160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.732160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.732160 (E_RNA) where: Base-Base interactions energy: -136.181 where: short stacking energy: -49.142 Base-Backbone interact. energy: -0.468 local terms energy: -70.082394 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -188.898187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.898187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.898187 (E_RNA) where: Base-Base interactions energy: -124.375 where: short stacking energy: -36.291 Base-Backbone interact. energy: -0.315 local terms energy: -64.207901 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -8.487 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -198.201584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.201584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.201584 (E_RNA) where: Base-Base interactions energy: -123.162 where: short stacking energy: -52.392 Base-Backbone interact. energy: -0.005 local terms energy: -75.033860 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -191.617217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.617217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.617217 (E_RNA) where: Base-Base interactions energy: -118.593 where: short stacking energy: -54.361 Base-Backbone interact. energy: -0.036 local terms energy: -72.988235 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -17.109 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: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -139.135051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.135051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.135051 (E_RNA) where: Base-Base interactions energy: -74.099 where: short stacking energy: -35.650 Base-Backbone interact. energy: -1.511 local terms energy: -63.524624 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -79.061865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.061865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.061865 (E_RNA) where: Base-Base interactions energy: -29.741 where: short stacking energy: -22.407 Base-Backbone interact. energy: -1.061 local terms energy: -48.260123 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -7.448 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: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -77.106903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.106903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.106903 (E_RNA) where: Base-Base interactions energy: -31.741 where: short stacking energy: -26.624 Base-Backbone interact. energy: -0.188 local terms energy: -45.177525 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -7.040 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -76.120167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.120167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.120167 (E_RNA) where: Base-Base interactions energy: -18.149 where: short stacking energy: -16.607 Base-Backbone interact. energy: -0.190 local terms energy: -57.781808 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -69.303129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.303129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.303129 (E_RNA) where: Base-Base interactions energy: -14.998 where: short stacking energy: -13.211 Base-Backbone interact. energy: -0.175 local terms energy: -54.130171 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -194.110921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.110921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.110921 (E_RNA) where: Base-Base interactions energy: -122.609 where: short stacking energy: -49.203 Base-Backbone interact. energy: -0.066 local terms energy: -71.436328 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -200.167042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.167042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.167042 (E_RNA) where: Base-Base interactions energy: -124.176 where: short stacking energy: -56.823 Base-Backbone interact. energy: -0.453 local terms energy: -75.538091 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -17.079 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -206.009031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.009031 (E_RNA) where: Base-Base interactions energy: -133.063 where: short stacking energy: -65.600 Base-Backbone interact. energy: -0.183 local terms energy: -72.763152 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -177.994511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.994511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.994511 (E_RNA) where: Base-Base interactions energy: -120.303 where: short stacking energy: -35.660 Base-Backbone interact. energy: 0.262 local terms energy: -57.953382 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -179.089721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.089721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.089721 (E_RNA) where: Base-Base interactions energy: -111.299 where: short stacking energy: -47.429 Base-Backbone interact. energy: -0.061 local terms energy: -67.730113 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -117.097435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.097435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.097435 (E_RNA) where: Base-Base interactions energy: -63.656 where: short stacking energy: -28.845 Base-Backbone interact. energy: -0.135 local terms energy: -53.306467 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -8.751 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -87.775521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.775521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.775521 (E_RNA) where: Base-Base interactions energy: -37.957 where: short stacking energy: -24.367 Base-Backbone interact. energy: -0.311 local terms energy: -49.507482 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -75.539077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.539077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.539077 (E_RNA) where: Base-Base interactions energy: -25.087 where: short stacking energy: -25.087 Base-Backbone interact. energy: -0.021 local terms energy: -50.430601 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -85.801220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.801220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.801220 (E_RNA) where: Base-Base interactions energy: -31.713 where: short stacking energy: -23.958 Base-Backbone interact. energy: -0.053 local terms energy: -54.034990 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -69.238607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.238607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.238607 (E_RNA) where: Base-Base interactions energy: -25.402 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.062 local terms energy: -43.775138 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -1.713 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -207.271975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.271975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.271975 (E_RNA) where: Base-Base interactions energy: -132.450 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.061 local terms energy: -74.760788 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -214.936344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.936344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.936344 (E_RNA) where: Base-Base interactions energy: -141.262 where: short stacking energy: -68.707 Base-Backbone interact. energy: -0.571 local terms energy: -73.104013 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -11.479 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: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -200.995122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.995122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.995122 (E_RNA) where: Base-Base interactions energy: -137.184 where: short stacking energy: -57.268 Base-Backbone interact. energy: -0.233 local terms energy: -63.577386 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -11.007 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -15.910 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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -174.840126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.840126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.840126 (E_RNA) where: Base-Base interactions energy: -112.132 where: short stacking energy: -45.363 Base-Backbone interact. energy: -0.168 local terms energy: -62.540402 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -12.622 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -165.006303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.006303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.006303 (E_RNA) where: Base-Base interactions energy: -96.803 where: short stacking energy: -42.358 Base-Backbone interact. energy: -0.017 local terms energy: -68.185749 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -8.279 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: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -96.871456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.871456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.871456 (E_RNA) where: Base-Base interactions energy: -46.692 where: short stacking energy: -19.899 Base-Backbone interact. energy: -1.086 local terms energy: -49.092736 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: 2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -78.086718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.086718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.086718 (E_RNA) where: Base-Base interactions energy: -25.943 where: short stacking energy: -25.943 Base-Backbone interact. energy: -0.284 local terms energy: -51.859537 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -74.898429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.898429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.898429 (E_RNA) where: Base-Base interactions energy: -37.092 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.024 local terms energy: -37.782923 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -2.232 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -69.043572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.043572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.043572 (E_RNA) where: Base-Base interactions energy: -23.528 where: short stacking energy: -19.241 Base-Backbone interact. energy: -0.054 local terms energy: -45.461101 where: bonds (distance) C4'-P energy: -8.483 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -7.360 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -75.091414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.091414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.091414 (E_RNA) where: Base-Base interactions energy: -27.541 where: short stacking energy: -27.541 Base-Backbone interact. energy: -0.123 local terms energy: -47.427494 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -10.775 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -5.036 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: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -211.557092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.557092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.557092 (E_RNA) where: Base-Base interactions energy: -138.043 where: short stacking energy: -64.340 Base-Backbone interact. energy: -0.123 local terms energy: -73.390303 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -18.123 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -203.847999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.847999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.847999 (E_RNA) where: Base-Base interactions energy: -126.543 where: short stacking energy: -66.925 Base-Backbone interact. energy: -0.007 local terms energy: -77.297958 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -176.540162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.540162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.540162 (E_RNA) where: Base-Base interactions energy: -111.882 where: short stacking energy: -48.244 Base-Backbone interact. energy: 0.079 local terms energy: -64.737131 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -201.407853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.407853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.407853 (E_RNA) where: Base-Base interactions energy: -126.035 where: short stacking energy: -55.329 Base-Backbone interact. energy: -0.007 local terms energy: -75.366574 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -17.787 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: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -168.974845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.974845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.974845 (E_RNA) where: Base-Base interactions energy: -110.378 where: short stacking energy: -38.302 Base-Backbone interact. energy: -1.023 local terms energy: -57.574374 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -129.408316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.408316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.408316 (E_RNA) where: Base-Base interactions energy: -80.432 where: short stacking energy: -34.920 Base-Backbone interact. energy: -1.147 local terms energy: -47.828630 where: bonds (distance) C4'-P energy: -6.998 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -6.887 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -82.132910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.132910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.132910 (E_RNA) where: Base-Base interactions energy: -34.633 where: short stacking energy: -19.116 Base-Backbone interact. energy: 0.195 local terms energy: -47.694254 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -79.032405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.032405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.032405 (E_RNA) where: Base-Base interactions energy: -29.548 where: short stacking energy: -28.151 Base-Backbone interact. energy: -0.605 local terms energy: -48.879304 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -75.143881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.143881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.143881 (E_RNA) where: Base-Base interactions energy: -28.406 where: short stacking energy: -12.113 Base-Backbone interact. energy: 0.506 local terms energy: -47.243935 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: 2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -69.049795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.049795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.049795 (E_RNA) where: Base-Base interactions energy: -24.916 where: short stacking energy: -11.475 Base-Backbone interact. energy: -0.236 local terms energy: -43.897556 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: 6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -217.675529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.675529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.675529 (E_RNA) where: Base-Base interactions energy: -147.512 where: short stacking energy: -52.039 Base-Backbone interact. energy: -0.791 local terms energy: -69.373033 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -9.004 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: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -213.851715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.851715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.851715 (E_RNA) where: Base-Base interactions energy: -135.555 where: short stacking energy: -68.887 Base-Backbone interact. energy: -0.010 local terms energy: -78.287158 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -180.082310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.082310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.082310 (E_RNA) where: Base-Base interactions energy: -117.975 where: short stacking energy: -49.009 Base-Backbone interact. energy: -0.253 local terms energy: -61.854302 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -193.509899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.509899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.509899 (E_RNA) where: Base-Base interactions energy: -134.333 where: short stacking energy: -42.707 Base-Backbone interact. energy: -0.794 local terms energy: -58.382500 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -10.635 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -3.828 tors. eta vs tors. theta energy: -13.252 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: 325 Temperature: 1.100000 Total energy: -192.562411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.562411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.562411 (E_RNA) where: Base-Base interactions energy: -126.256 where: short stacking energy: -43.764 Base-Backbone interact. energy: 0.665 local terms energy: -66.971530 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -143.184079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.184079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.184079 (E_RNA) where: Base-Base interactions energy: -86.239 where: short stacking energy: -33.190 Base-Backbone interact. energy: -0.198 local terms energy: -56.746368 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -80.902513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.902513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.902513 (E_RNA) where: Base-Base interactions energy: -28.855 where: short stacking energy: -28.849 Base-Backbone interact. energy: -0.106 local terms energy: -51.941115 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -78.826607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.826607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.826607 (E_RNA) where: Base-Base interactions energy: -32.829 where: short stacking energy: -31.890 Base-Backbone interact. energy: -0.262 local terms energy: -45.736310 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -10.213 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -7.275 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: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -88.712929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.712929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.712929 (E_RNA) where: Base-Base interactions energy: -41.620 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.131 local terms energy: -46.961922 where: bonds (distance) C4'-P energy: -8.062 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -75.798727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.798727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.798727 (E_RNA) where: Base-Base interactions energy: -28.851 where: short stacking energy: -26.984 Base-Backbone interact. energy: -0.120 local terms energy: -46.827183 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -218.187460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.187460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.187460 (E_RNA) where: Base-Base interactions energy: -149.003 where: short stacking energy: -57.422 Base-Backbone interact. energy: 0.779 local terms energy: -69.963909 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -206.582091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.582091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.582091 (E_RNA) where: Base-Base interactions energy: -134.230 where: short stacking energy: -62.951 Base-Backbone interact. energy: -0.001 local terms energy: -72.351461 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -16.975 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -196.591219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.591219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.591219 (E_RNA) where: Base-Base interactions energy: -136.287 where: short stacking energy: -41.026 Base-Backbone interact. energy: -0.171 local terms energy: -60.133135 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -178.757431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.757431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.757431 (E_RNA) where: Base-Base interactions energy: -112.082 where: short stacking energy: -48.084 Base-Backbone interact. energy: -0.051 local terms energy: -66.624300 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -10.996 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: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -181.411854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.411854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.411854 (E_RNA) where: Base-Base interactions energy: -112.711 where: short stacking energy: -51.258 Base-Backbone interact. energy: 0.485 local terms energy: -69.186208 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -150.008719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.008719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.008719 (E_RNA) where: Base-Base interactions energy: -91.939 where: short stacking energy: -47.521 Base-Backbone interact. energy: -0.007 local terms energy: -58.063033 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -7.645 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -85.305900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.305900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.305900 (E_RNA) where: Base-Base interactions energy: -28.126 where: short stacking energy: -28.126 Base-Backbone interact. energy: -0.103 local terms energy: -57.077307 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -12.975 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -77.167330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.167330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.167330 (E_RNA) where: Base-Base interactions energy: -26.701 where: short stacking energy: -16.692 Base-Backbone interact. energy: -0.303 local terms energy: -50.163444 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -79.978818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.978818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.978818 (E_RNA) where: Base-Base interactions energy: -34.238 where: short stacking energy: -8.427 Base-Backbone interact. energy: -0.401 local terms energy: -45.339946 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -8.367 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -81.822836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.822836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.822836 (E_RNA) where: Base-Base interactions energy: -33.983 where: short stacking energy: -22.977 Base-Backbone interact. energy: -0.313 local terms energy: -47.527121 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -9.446 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -205.222551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.222551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.222551 (E_RNA) where: Base-Base interactions energy: -133.657 where: short stacking energy: -63.075 Base-Backbone interact. energy: -0.001 local terms energy: -71.565087 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -192.698596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.698596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.698596 (E_RNA) where: Base-Base interactions energy: -119.513 where: short stacking energy: -49.526 Base-Backbone interact. energy: -0.023 local terms energy: -73.162624 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -15.205 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -196.621218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.621218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.621218 (E_RNA) where: Base-Base interactions energy: -129.915 where: short stacking energy: -47.700 Base-Backbone interact. energy: -0.073 local terms energy: -66.633242 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -9.502 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -184.373177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.373177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.373177 (E_RNA) where: Base-Base interactions energy: -116.409 where: short stacking energy: -55.179 Base-Backbone interact. energy: -0.170 local terms energy: -67.794170 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -166.796559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.796559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.796559 (E_RNA) where: Base-Base interactions energy: -100.969 where: short stacking energy: -57.995 Base-Backbone interact. energy: -0.052 local terms energy: -65.775494 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -17.402 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: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -143.516473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.516473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.516473 (E_RNA) where: Base-Base interactions energy: -90.677 where: short stacking energy: -39.959 Base-Backbone interact. energy: -0.065 local terms energy: -52.774384 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -88.303483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.303483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.303483 (E_RNA) where: Base-Base interactions energy: -30.523 where: short stacking energy: -26.519 Base-Backbone interact. energy: 0.145 local terms energy: -57.925370 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -99.346268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.346268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.346268 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -30.336 Base-Backbone interact. energy: -0.757 local terms energy: -59.204531 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -75.655828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.655828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.655828 (E_RNA) where: Base-Base interactions energy: -24.352 where: short stacking energy: -22.190 Base-Backbone interact. energy: 0.514 local terms energy: -51.817770 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -73.257172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.257172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.257172 (E_RNA) where: Base-Base interactions energy: -36.637 where: short stacking energy: -22.125 Base-Backbone interact. energy: -0.341 local terms energy: -36.279131 where: bonds (distance) C4'-P energy: -3.821 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: 1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -204.022746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.022746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.022746 (E_RNA) where: Base-Base interactions energy: -138.188 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.211 local terms energy: -65.623729 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -210.000041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.000041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.000041 (E_RNA) where: Base-Base interactions energy: -132.937 where: short stacking energy: -66.796 Base-Backbone interact. energy: -0.090 local terms energy: -76.973285 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -192.139402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.139402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.139402 (E_RNA) where: Base-Base interactions energy: -122.579 where: short stacking energy: -69.774 Base-Backbone interact. energy: -0.113 local terms energy: -69.447650 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -189.413763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.413763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.413763 (E_RNA) where: Base-Base interactions energy: -120.928 where: short stacking energy: -52.833 Base-Backbone interact. energy: -0.246 local terms energy: -68.239782 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -194.095011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.095011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.095011 (E_RNA) where: Base-Base interactions energy: -136.239 where: short stacking energy: -34.102 Base-Backbone interact. energy: -0.371 local terms energy: -57.484593 where: bonds (distance) C4'-P energy: -10.444 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -8.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -145.042963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.042963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.042963 (E_RNA) where: Base-Base interactions energy: -87.362 where: short stacking energy: -40.201 Base-Backbone interact. energy: -0.091 local terms energy: -57.590022 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -8.604 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -99.225103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.225103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.225103 (E_RNA) where: Base-Base interactions energy: -34.517 where: short stacking energy: -33.586 Base-Backbone interact. energy: -0.038 local terms energy: -64.670210 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -86.845925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.845925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.845925 (E_RNA) where: Base-Base interactions energy: -31.293 where: short stacking energy: -24.942 Base-Backbone interact. energy: -0.171 local terms energy: -55.380996 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -80.447170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.447170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.447170 (E_RNA) where: Base-Base interactions energy: -27.934 where: short stacking energy: -22.662 Base-Backbone interact. energy: -0.149 local terms energy: -52.363610 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -67.366154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.366154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.366154 (E_RNA) where: Base-Base interactions energy: -17.965 where: short stacking energy: -17.965 Base-Backbone interact. energy: -0.022 local terms energy: -49.378887 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -211.491377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.491377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.491377 (E_RNA) where: Base-Base interactions energy: -133.808 where: short stacking energy: -60.826 Base-Backbone interact. energy: -0.001 local terms energy: -77.682369 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -204.178258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.178258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.178258 (E_RNA) where: Base-Base interactions energy: -133.282 where: short stacking energy: -50.210 Base-Backbone interact. energy: -0.140 local terms energy: -70.756535 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -203.133949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.133949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.133949 (E_RNA) where: Base-Base interactions energy: -126.377 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.422 local terms energy: -76.335267 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -18.868 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -198.677027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.677027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.677027 (E_RNA) where: Base-Base interactions energy: -139.197 where: short stacking energy: -46.308 Base-Backbone interact. energy: 0.550 local terms energy: -60.030261 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -177.829825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.829825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.829825 (E_RNA) where: Base-Base interactions energy: -106.726 where: short stacking energy: -48.418 Base-Backbone interact. energy: 0.087 local terms energy: -71.191038 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -173.368852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.368852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.368852 (E_RNA) where: Base-Base interactions energy: -109.202 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.174 local terms energy: -63.993123 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -95.282203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.282203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.282203 (E_RNA) where: Base-Base interactions energy: -42.970 where: short stacking energy: -29.501 Base-Backbone interact. energy: -0.086 local terms energy: -52.226023 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -4.381 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -77.241203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.241203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.241203 (E_RNA) where: Base-Base interactions energy: -25.962 where: short stacking energy: -13.019 Base-Backbone interact. energy: -0.349 local terms energy: -50.930493 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -10.021 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -68.840351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.840351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.840351 (E_RNA) where: Base-Base interactions energy: -21.153 where: short stacking energy: -19.224 Base-Backbone interact. energy: -0.074 local terms energy: -47.613394 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: 1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -69.562545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.562545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.562545 (E_RNA) where: Base-Base interactions energy: -21.422 where: short stacking energy: -20.404 Base-Backbone interact. energy: 1.120 local terms energy: -49.260404 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -205.392923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.392923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.392923 (E_RNA) where: Base-Base interactions energy: -128.936 where: short stacking energy: -58.663 Base-Backbone interact. energy: -0.282 local terms energy: -76.175481 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -20.221 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -205.933689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.933689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.933689 (E_RNA) where: Base-Base interactions energy: -128.229 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.004 local terms energy: -77.700771 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -17.534 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -197.501202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.501202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.501202 (E_RNA) where: Base-Base interactions energy: -120.442 where: short stacking energy: -65.120 Base-Backbone interact. energy: -1.263 local terms energy: -75.795438 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -8.978 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -204.468400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.468400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.468400 (E_RNA) where: Base-Base interactions energy: -137.098 where: short stacking energy: -50.294 Base-Backbone interact. energy: 0.294 local terms energy: -67.664422 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -186.824971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.824971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.824971 (E_RNA) where: Base-Base interactions energy: -114.253 where: short stacking energy: -55.693 Base-Backbone interact. energy: -0.000 local terms energy: -72.571607 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -161.311681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.311681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.311681 (E_RNA) where: Base-Base interactions energy: -90.493 where: short stacking energy: -39.376 Base-Backbone interact. energy: -1.916 local terms energy: -68.902768 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -85.634943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.634943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.634943 (E_RNA) where: Base-Base interactions energy: -32.447 where: short stacking energy: -32.447 Base-Backbone interact. energy: -0.155 local terms energy: -53.032851 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -10.337 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -11.609 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -82.244974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.244974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.244974 (E_RNA) where: Base-Base interactions energy: -33.555 where: short stacking energy: -11.030 Base-Backbone interact. energy: 0.316 local terms energy: -49.005378 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: 2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -76.445358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.445358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.445358 (E_RNA) where: Base-Base interactions energy: -37.649 where: short stacking energy: -25.655 Base-Backbone interact. energy: 0.250 local terms energy: -39.046382 where: bonds (distance) C4'-P energy: -7.357 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -4.605 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -76.136823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.136823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.136823 (E_RNA) where: Base-Base interactions energy: -28.096 where: short stacking energy: -28.096 Base-Backbone interact. energy: -0.019 local terms energy: -48.021144 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -203.149188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.149188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.149188 (E_RNA) where: Base-Base interactions energy: -127.494 where: short stacking energy: -57.357 Base-Backbone interact. energy: -0.553 local terms energy: -75.102396 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -211.786789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.786789 (E_RNA) where: Base-Base interactions energy: -135.209 where: short stacking energy: -63.019 Base-Backbone interact. energy: -0.005 local terms energy: -76.572181 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -19.649 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -206.249001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.249001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.249001 (E_RNA) where: Base-Base interactions energy: -129.891 where: short stacking energy: -66.784 Base-Backbone interact. energy: -0.083 local terms energy: -76.274938 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -204.020853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.020853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.020853 (E_RNA) where: Base-Base interactions energy: -131.519 where: short stacking energy: -48.673 Base-Backbone interact. energy: -0.551 local terms energy: -71.951464 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -16.392 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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -175.504232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.504232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.504232 (E_RNA) where: Base-Base interactions energy: -111.212 where: short stacking energy: -53.720 Base-Backbone interact. energy: 0.419 local terms energy: -64.711284 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -175.043862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.043862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.043862 (E_RNA) where: Base-Base interactions energy: -115.214 where: short stacking energy: -52.470 Base-Backbone interact. energy: -0.083 local terms energy: -59.746922 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -16.439 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -86.547156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.547156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.547156 (E_RNA) where: Base-Base interactions energy: -33.120 where: short stacking energy: -25.308 Base-Backbone interact. energy: -0.303 local terms energy: -53.124187 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -96.254240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.254240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.254240 (E_RNA) where: Base-Base interactions energy: -49.952 where: short stacking energy: -21.990 Base-Backbone interact. energy: -0.128 local terms energy: -46.174237 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -77.938418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.938418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.938418 (E_RNA) where: Base-Base interactions energy: -34.757 where: short stacking energy: -21.591 Base-Backbone interact. energy: 0.175 local terms energy: -43.356922 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -9.023 flat angles P-C4'-P energy: -2.819 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -86.867223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.867223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.867223 (E_RNA) where: Base-Base interactions energy: -45.957 where: short stacking energy: -20.868 Base-Backbone interact. energy: -0.333 local terms energy: -40.577736 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -7.463 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -1.813 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: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -209.056976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.056976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.056976 (E_RNA) where: Base-Base interactions energy: -130.706 where: short stacking energy: -60.524 Base-Backbone interact. energy: -2.292 local terms energy: -76.058517 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -199.290715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.290715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.290715 (E_RNA) where: Base-Base interactions energy: -129.628 where: short stacking energy: -67.340 Base-Backbone interact. energy: -0.003 local terms energy: -69.659249 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -201.525279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.525279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.525279 (E_RNA) where: Base-Base interactions energy: -142.175 where: short stacking energy: -43.666 Base-Backbone interact. energy: -0.101 local terms energy: -59.249775 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -200.089331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.089331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.089331 (E_RNA) where: Base-Base interactions energy: -124.555 where: short stacking energy: -59.890 Base-Backbone interact. energy: -0.003 local terms energy: -75.531601 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -169.740609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.740609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.740609 (E_RNA) where: Base-Base interactions energy: -107.154 where: short stacking energy: -48.767 Base-Backbone interact. energy: -0.043 local terms energy: -62.543950 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -12.573 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: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -183.020909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.020909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.020909 (E_RNA) where: Base-Base interactions energy: -114.872 where: short stacking energy: -53.496 Base-Backbone interact. energy: -0.002 local terms energy: -68.147041 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -6.385 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -89.879942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.879942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.879942 (E_RNA) where: Base-Base interactions energy: -35.325 where: short stacking energy: -19.345 Base-Backbone interact. energy: -0.555 local terms energy: -53.999330 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -87.898709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.898709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.898709 (E_RNA) where: Base-Base interactions energy: -32.240 where: short stacking energy: -32.240 Base-Backbone interact. energy: -0.136 local terms energy: -55.523344 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -11.023 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -92.209200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.209200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.209200 (E_RNA) where: Base-Base interactions energy: -47.810 where: short stacking energy: -29.937 Base-Backbone interact. energy: 1.193 local terms energy: -45.591684 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -78.399699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.399699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.399699 (E_RNA) where: Base-Base interactions energy: -30.085 where: short stacking energy: -26.412 Base-Backbone interact. energy: -0.207 local terms energy: -48.107291 where: bonds (distance) C4'-P energy: -7.889 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -213.953648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.953648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.953648 (E_RNA) where: Base-Base interactions energy: -141.076 where: short stacking energy: -56.119 Base-Backbone interact. energy: 0.316 local terms energy: -73.194355 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -16.286 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: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -201.481597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.481597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.481597 (E_RNA) where: Base-Base interactions energy: -128.189 where: short stacking energy: -62.407 Base-Backbone interact. energy: -0.005 local terms energy: -73.287544 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -205.452356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.452356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.452356 (E_RNA) where: Base-Base interactions energy: -136.354 where: short stacking energy: -47.521 Base-Backbone interact. energy: -0.115 local terms energy: -68.983010 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -10.146 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -171.462573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.462573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.462573 (E_RNA) where: Base-Base interactions energy: -98.473 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.372 local terms energy: -72.617069 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -10.339 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -161.723810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.723810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.723810 (E_RNA) where: Base-Base interactions energy: -105.418 where: short stacking energy: -45.474 Base-Backbone interact. energy: -0.309 local terms energy: -55.996399 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -9.910 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: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -151.837797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.837797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.837797 (E_RNA) where: Base-Base interactions energy: -89.930 where: short stacking energy: -36.804 Base-Backbone interact. energy: -0.043 local terms energy: -61.865139 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -10.181 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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -98.727308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.727308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.727308 (E_RNA) where: Base-Base interactions energy: -49.982 where: short stacking energy: -23.799 Base-Backbone interact. energy: -0.221 local terms energy: -48.523862 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.395 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -84.093085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.093085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.093085 (E_RNA) where: Base-Base interactions energy: -39.952 where: short stacking energy: -11.423 Base-Backbone interact. energy: -0.186 local terms energy: -43.955410 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -7.888 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -74.345726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.345726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.345726 (E_RNA) where: Base-Base interactions energy: -28.011 where: short stacking energy: -22.443 Base-Backbone interact. energy: 0.014 local terms energy: -46.348535 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -1.156 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -77.687995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.687995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.687995 (E_RNA) where: Base-Base interactions energy: -22.796 where: short stacking energy: -22.796 Base-Backbone interact. energy: 0.110 local terms energy: -55.002051 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -208.678059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.678059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.678059 (E_RNA) where: Base-Base interactions energy: -135.148 where: short stacking energy: -62.887 Base-Backbone interact. energy: 1.219 local terms energy: -74.749606 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -15.764 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: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -204.218181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.218181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.218181 (E_RNA) where: Base-Base interactions energy: -132.843 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.204 local terms energy: -71.171030 where: bonds (distance) C4'-P energy: -7.376 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -195.863037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.863037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.863037 (E_RNA) where: Base-Base interactions energy: -131.734 where: short stacking energy: -53.607 Base-Backbone interact. energy: -0.005 local terms energy: -64.124777 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -185.755541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.755541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.755541 (E_RNA) where: Base-Base interactions energy: -129.547 where: short stacking energy: -36.764 Base-Backbone interact. energy: -0.163 local terms energy: -56.044855 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -161.618551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.618551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.618551 (E_RNA) where: Base-Base interactions energy: -99.852 where: short stacking energy: -46.271 Base-Backbone interact. energy: -0.054 local terms energy: -61.712006 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -12.627 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -171.850203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.850203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.850203 (E_RNA) where: Base-Base interactions energy: -103.273 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.008 local terms energy: -68.569263 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -17.174 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: 334 Temperature: 1.200000 Total energy: -98.506465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.506465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.506465 (E_RNA) where: Base-Base interactions energy: -48.509 where: short stacking energy: -30.176 Base-Backbone interact. energy: -0.007 local terms energy: -49.989727 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -81.419156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.419156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.419156 (E_RNA) where: Base-Base interactions energy: -28.666 where: short stacking energy: -28.666 Base-Backbone interact. energy: -0.537 local terms energy: -52.216725 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -83.600816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.600816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.600816 (E_RNA) where: Base-Base interactions energy: -27.148 where: short stacking energy: -25.193 Base-Backbone interact. energy: -0.125 local terms energy: -56.328453 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -67.909812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.909812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.909812 (E_RNA) where: Base-Base interactions energy: -21.910 where: short stacking energy: -20.726 Base-Backbone interact. energy: -0.275 local terms energy: -45.725045 where: bonds (distance) C4'-P energy: -7.341 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -208.053218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.053218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.053218 (E_RNA) where: Base-Base interactions energy: -134.763 where: short stacking energy: -65.134 Base-Backbone interact. energy: -0.006 local terms energy: -73.284482 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -204.217250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.217250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.217250 (E_RNA) where: Base-Base interactions energy: -135.100 where: short stacking energy: -53.830 Base-Backbone interact. energy: -0.009 local terms energy: -69.108615 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -8.485 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: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -198.203221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.203221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.203221 (E_RNA) where: Base-Base interactions energy: -127.879 where: short stacking energy: -63.926 Base-Backbone interact. energy: -0.518 local terms energy: -69.806773 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -16.193 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: 335 Temperature: 1.050000 Total energy: -179.048427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.048427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.048427 (E_RNA) where: Base-Base interactions energy: -115.067 where: short stacking energy: -48.242 Base-Backbone interact. energy: 1.361 local terms energy: -65.342432 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -11.420 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -166.302936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.302936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.302936 (E_RNA) where: Base-Base interactions energy: -108.167 where: short stacking energy: -43.220 Base-Backbone interact. energy: -0.029 local terms energy: -58.106103 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -7.399 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -155.495085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.495085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.495085 (E_RNA) where: Base-Base interactions energy: -98.664 where: short stacking energy: -48.336 Base-Backbone interact. energy: -0.041 local terms energy: -56.790872 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -87.896093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.896093 (E_RNA) where: Base-Base interactions energy: -40.597 where: short stacking energy: -23.411 Base-Backbone interact. energy: -0.117 local terms energy: -47.182071 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -0.764 tors. eta vs tors. theta energy: -3.452 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -74.678250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.678250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.678250 (E_RNA) where: Base-Base interactions energy: -23.075 where: short stacking energy: -21.476 Base-Backbone interact. energy: -0.020 local terms energy: -51.582665 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -7.504 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -71.936730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.936730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.936730 (E_RNA) where: Base-Base interactions energy: -24.310 where: short stacking energy: -20.488 Base-Backbone interact. energy: 0.236 local terms energy: -47.862263 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -66.919119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.919119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.919119 (E_RNA) where: Base-Base interactions energy: -21.817 where: short stacking energy: -20.737 Base-Backbone interact. energy: -0.397 local terms energy: -44.705054 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: 4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -211.408912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.408912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.408912 (E_RNA) where: Base-Base interactions energy: -130.669 where: short stacking energy: -59.294 Base-Backbone interact. energy: -0.076 local terms energy: -80.663874 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -21.674 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -203.679445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.679445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.679445 (E_RNA) where: Base-Base interactions energy: -129.697 where: short stacking energy: -59.677 Base-Backbone interact. energy: -0.014 local terms energy: -73.968187 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -17.818 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -201.724880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.724880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.724880 (E_RNA) where: Base-Base interactions energy: -126.442 where: short stacking energy: -60.159 Base-Backbone interact. energy: -0.499 local terms energy: -74.783256 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -189.999347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.999347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.999347 (E_RNA) where: Base-Base interactions energy: -129.722 where: short stacking energy: -40.502 Base-Backbone interact. energy: -0.197 local terms energy: -60.080621 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -9.517 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: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -175.400627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.400627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.400627 (E_RNA) where: Base-Base interactions energy: -108.982 where: short stacking energy: -53.351 Base-Backbone interact. energy: -0.056 local terms energy: -66.362748 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -13.245 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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -150.298053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.298053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.298053 (E_RNA) where: Base-Base interactions energy: -108.902 where: short stacking energy: -30.575 Base-Backbone interact. energy: 1.639 local terms energy: -43.034221 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -1.643 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -90.679227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.679227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.679227 (E_RNA) where: Base-Base interactions energy: -56.962 where: short stacking energy: -27.831 Base-Backbone interact. energy: -0.091 local terms energy: -33.626557 where: bonds (distance) C4'-P energy: -1.695 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -1.185 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -76.369380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.369380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.369380 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -21.969 Base-Backbone interact. energy: -2.114 local terms energy: -42.424041 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -6.102 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: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -70.202306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.202306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.202306 (E_RNA) where: Base-Base interactions energy: -25.008 where: short stacking energy: -24.142 Base-Backbone interact. energy: 3.703 local terms energy: -48.896911 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -10.545 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -79.577038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.577038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.577038 (E_RNA) where: Base-Base interactions energy: -28.963 where: short stacking energy: -22.842 Base-Backbone interact. energy: -0.597 local terms energy: -50.017064 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -7.603 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: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -213.921303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.921303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.921303 (E_RNA) where: Base-Base interactions energy: -141.103 where: short stacking energy: -57.783 Base-Backbone interact. energy: 1.306 local terms energy: -74.123377 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -195.293895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.293895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.293895 (E_RNA) where: Base-Base interactions energy: -121.904 where: short stacking energy: -47.120 Base-Backbone interact. energy: -2.855 local terms energy: -70.535197 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -191.760251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.760251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.760251 (E_RNA) where: Base-Base interactions energy: -128.867 where: short stacking energy: -52.179 Base-Backbone interact. energy: -0.174 local terms energy: -62.719401 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -197.359347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.359347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.359347 (E_RNA) where: Base-Base interactions energy: -125.666 where: short stacking energy: -58.694 Base-Backbone interact. energy: -0.044 local terms energy: -71.649027 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -177.526536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.526536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.526536 (E_RNA) where: Base-Base interactions energy: -125.586 where: short stacking energy: -49.043 Base-Backbone interact. energy: -0.603 local terms energy: -51.337697 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -95.799618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.799618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.799618 (E_RNA) where: Base-Base interactions energy: -41.090 where: short stacking energy: -31.542 Base-Backbone interact. energy: -1.205 local terms energy: -53.504372 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -143.836601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.836601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.836601 (E_RNA) where: Base-Base interactions energy: -84.580 where: short stacking energy: -31.774 Base-Backbone interact. energy: -1.593 local terms energy: -57.663548 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -76.307835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.307835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.307835 (E_RNA) where: Base-Base interactions energy: -22.965 where: short stacking energy: -19.677 Base-Backbone interact. energy: 0.809 local terms energy: -54.151729 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -82.010829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.010829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.010829 (E_RNA) where: Base-Base interactions energy: -27.856 where: short stacking energy: -24.183 Base-Backbone interact. energy: -0.048 local terms energy: -54.107177 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -68.856455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.856455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.856455 (E_RNA) where: Base-Base interactions energy: -21.798 where: short stacking energy: -19.064 Base-Backbone interact. energy: -0.154 local terms energy: -46.904017 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -216.552767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.552767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.552767 (E_RNA) where: Base-Base interactions energy: -142.043 where: short stacking energy: -66.703 Base-Backbone interact. energy: -0.008 local terms energy: -74.501843 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -198.514513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.514513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.514513 (E_RNA) where: Base-Base interactions energy: -129.740 where: short stacking energy: -60.349 Base-Backbone interact. energy: 0.487 local terms energy: -69.261631 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -16.041 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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -197.813194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.813194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.813194 (E_RNA) where: Base-Base interactions energy: -129.977 where: short stacking energy: -64.476 Base-Backbone interact. energy: -0.005 local terms energy: -67.831839 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -14.884 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -183.560446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.560446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.560446 (E_RNA) where: Base-Base interactions energy: -123.889 where: short stacking energy: -42.857 Base-Backbone interact. energy: -0.161 local terms energy: -59.511303 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -7.518 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: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -189.152768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.152768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.152768 (E_RNA) where: Base-Base interactions energy: -120.569 where: short stacking energy: -57.258 Base-Backbone interact. energy: -0.133 local terms energy: -68.451210 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -96.396261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.396261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.396261 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -27.152 Base-Backbone interact. energy: -0.132 local terms energy: -54.667817 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -148.500846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.500846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.500846 (E_RNA) where: Base-Base interactions energy: -76.826 where: short stacking energy: -37.376 Base-Backbone interact. energy: -0.301 local terms energy: -71.373633 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -75.674864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.674864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.674864 (E_RNA) where: Base-Base interactions energy: -34.866 where: short stacking energy: -25.111 Base-Backbone interact. energy: -0.062 local terms energy: -40.746693 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -4.316 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -86.894880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.894880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.894880 (E_RNA) where: Base-Base interactions energy: -35.978 where: short stacking energy: -31.397 Base-Backbone interact. energy: -1.135 local terms energy: -49.782368 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -67.720667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.720667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.720667 (E_RNA) where: Base-Base interactions energy: -27.289 where: short stacking energy: -22.232 Base-Backbone interact. energy: -0.109 local terms energy: -40.322796 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -2.983 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: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -219.732428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.732428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.732428 (E_RNA) where: Base-Base interactions energy: -140.928 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.026 local terms energy: -78.777691 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -214.722584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.722584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.722584 (E_RNA) where: Base-Base interactions energy: -141.105 where: short stacking energy: -62.740 Base-Backbone interact. energy: 0.596 local terms energy: -74.213450 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -15.287 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: 339 Temperature: 1.000000 Total energy: -173.535176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.535176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.535176 (E_RNA) where: Base-Base interactions energy: -114.437 where: short stacking energy: -39.886 Base-Backbone interact. energy: -0.641 local terms energy: -58.457242 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -10.541 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -191.818561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.818561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.818561 (E_RNA) where: Base-Base interactions energy: -120.104 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.007 local terms energy: -71.707708 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -174.867024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.867024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.867024 (E_RNA) where: Base-Base interactions energy: -114.947 where: short stacking energy: -49.716 Base-Backbone interact. energy: -0.016 local terms energy: -59.903516 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -95.365809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.365809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.365809 (E_RNA) where: Base-Base interactions energy: -36.577 where: short stacking energy: -28.896 Base-Backbone interact. energy: -0.199 local terms energy: -58.590224 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -9.505 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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -81.003187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.003187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.003187 (E_RNA) where: Base-Base interactions energy: -33.942 where: short stacking energy: -24.094 Base-Backbone interact. energy: -0.076 local terms energy: -46.985038 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -102.159293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.159293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.159293 (E_RNA) where: Base-Base interactions energy: -48.491 where: short stacking energy: -33.410 Base-Backbone interact. energy: -0.146 local terms energy: -53.522522 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -10.055 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -74.624675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.624675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.624675 (E_RNA) where: Base-Base interactions energy: -24.250 where: short stacking energy: -24.107 Base-Backbone interact. energy: 0.237 local terms energy: -50.611771 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -0.099 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: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -71.086131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.086131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.086131 (E_RNA) where: Base-Base interactions energy: -33.295 where: short stacking energy: -22.060 Base-Backbone interact. energy: -1.059 local terms energy: -36.731837 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: 2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -213.188990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.188990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.188990 (E_RNA) where: Base-Base interactions energy: -142.256 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.801 local terms energy: -70.132169 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -209.545744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.545744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.545744 (E_RNA) where: Base-Base interactions energy: -139.035 where: short stacking energy: -58.670 Base-Backbone interact. energy: -0.067 local terms energy: -70.443990 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -10.714 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -194.597025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.597025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.597025 (E_RNA) where: Base-Base interactions energy: -124.546 where: short stacking energy: -58.144 Base-Backbone interact. energy: 0.453 local terms energy: -70.504005 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -179.553659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.553659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.553659 (E_RNA) where: Base-Base interactions energy: -112.246 where: short stacking energy: -40.777 Base-Backbone interact. energy: -0.820 local terms energy: -66.487257 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -9.955 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -145.253993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.253993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.253993 (E_RNA) where: Base-Base interactions energy: -81.671 where: short stacking energy: -39.218 Base-Backbone interact. energy: -0.233 local terms energy: -63.349641 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -92.663600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.663600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.663600 (E_RNA) where: Base-Base interactions energy: -43.616 where: short stacking energy: -17.518 Base-Backbone interact. energy: 0.844 local terms energy: -49.891627 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -6.993 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -148.222358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.222358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.222358 (E_RNA) where: Base-Base interactions energy: -83.803 where: short stacking energy: -32.236 Base-Backbone interact. energy: 0.547 local terms energy: -64.966099 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -83.745915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.745915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.745915 (E_RNA) where: Base-Base interactions energy: -29.829 where: short stacking energy: -29.829 Base-Backbone interact. energy: -0.007 local terms energy: -53.909540 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -80.554123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.554123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.554123 (E_RNA) where: Base-Base interactions energy: -34.698 where: short stacking energy: -17.258 Base-Backbone interact. energy: 1.647 local terms energy: -47.503438 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -73.587372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.587372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.587372 (E_RNA) where: Base-Base interactions energy: -30.381 where: short stacking energy: -21.316 Base-Backbone interact. energy: -0.124 local terms energy: -43.082092 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: 1.079 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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -204.473615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.473615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.473615 (E_RNA) where: Base-Base interactions energy: -140.728 where: short stacking energy: -58.418 Base-Backbone interact. energy: -0.116 local terms energy: -63.629626 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -210.683456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.683456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.683456 (E_RNA) where: Base-Base interactions energy: -135.396 where: short stacking energy: -58.375 Base-Backbone interact. energy: -0.010 local terms energy: -75.278068 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -18.064 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: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -187.436182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.436182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.436182 (E_RNA) where: Base-Base interactions energy: -112.208 where: short stacking energy: -57.308 Base-Backbone interact. energy: 0.163 local terms energy: -75.390404 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -190.696890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.696890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.696890 (E_RNA) where: Base-Base interactions energy: -121.519 where: short stacking energy: -62.916 Base-Backbone interact. energy: -0.000 local terms energy: -69.177132 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -176.219298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.219298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.219298 (E_RNA) where: Base-Base interactions energy: -112.313 where: short stacking energy: -48.802 Base-Backbone interact. energy: -0.550 local terms energy: -63.356229 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -165.157576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.157576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.157576 (E_RNA) where: Base-Base interactions energy: -105.233 where: short stacking energy: -43.008 Base-Backbone interact. energy: 0.326 local terms energy: -60.250809 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -90.375562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.375562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.375562 (E_RNA) where: Base-Base interactions energy: -43.863 where: short stacking energy: -24.583 Base-Backbone interact. energy: -0.014 local terms energy: -46.498175 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -7.696 flat angles P-C4'-P energy: -2.536 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -77.557505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.557505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.557505 (E_RNA) where: Base-Base interactions energy: -29.013 where: short stacking energy: -25.135 Base-Backbone interact. energy: -0.049 local terms energy: -48.495810 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: 0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -83.440425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.440425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.440425 (E_RNA) where: Base-Base interactions energy: -34.118 where: short stacking energy: -34.118 Base-Backbone interact. energy: -0.085 local terms energy: -49.237578 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -6.933 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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -67.974602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.974602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.974602 (E_RNA) where: Base-Base interactions energy: -18.636 where: short stacking energy: -18.936 Base-Backbone interact. energy: -0.017 local terms energy: -49.321163 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -216.904353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.904353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.904353 (E_RNA) where: Base-Base interactions energy: -139.620 where: short stacking energy: -60.403 Base-Backbone interact. energy: -0.052 local terms energy: -77.232475 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -196.873789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.873789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.873789 (E_RNA) where: Base-Base interactions energy: -125.065 where: short stacking energy: -54.183 Base-Backbone interact. energy: -0.166 local terms energy: -71.642864 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -12.169 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: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -206.614204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.614204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.614204 (E_RNA) where: Base-Base interactions energy: -132.131 where: short stacking energy: -62.736 Base-Backbone interact. energy: -1.849 local terms energy: -72.634161 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -8.872 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: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -183.031084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.031084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.031084 (E_RNA) where: Base-Base interactions energy: -112.695 where: short stacking energy: -52.004 Base-Backbone interact. energy: -3.294 local terms energy: -67.041772 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -12.545 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -169.869412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.869412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.869412 (E_RNA) where: Base-Base interactions energy: -107.990 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.146 local terms energy: -61.733474 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -168.856809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.856809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.856809 (E_RNA) where: Base-Base interactions energy: -110.972 where: short stacking energy: -53.865 Base-Backbone interact. energy: -0.036 local terms energy: -57.848674 where: bonds (distance) C4'-P energy: -8.205 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -13.717 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -81.467391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.467391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.467391 (E_RNA) where: Base-Base interactions energy: -37.473 where: short stacking energy: -30.485 Base-Backbone interact. energy: -1.015 local terms energy: -42.979394 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -6.045 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -83.661764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.661764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.661764 (E_RNA) where: Base-Base interactions energy: -23.136 where: short stacking energy: -21.874 Base-Backbone interact. energy: -0.228 local terms energy: -60.297828 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -8.429 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -82.453024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.453024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.453024 (E_RNA) where: Base-Base interactions energy: -35.228 where: short stacking energy: -23.658 Base-Backbone interact. energy: -0.126 local terms energy: -47.099231 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -66.803346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.803346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.803346 (E_RNA) where: Base-Base interactions energy: -17.684 where: short stacking energy: -13.019 Base-Backbone interact. energy: -0.164 local terms energy: -48.955381 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -12.135 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: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -215.564420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.564420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.564420 (E_RNA) where: Base-Base interactions energy: -145.003 where: short stacking energy: -63.019 Base-Backbone interact. energy: -0.040 local terms energy: -70.521729 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -21.114 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -199.211897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.211897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.211897 (E_RNA) where: Base-Base interactions energy: -119.429 where: short stacking energy: -52.583 Base-Backbone interact. energy: -0.304 local terms energy: -79.478305 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -194.446416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.446416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.446416 (E_RNA) where: Base-Base interactions energy: -122.138 where: short stacking energy: -58.336 Base-Backbone interact. energy: -0.043 local terms energy: -72.265438 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -187.295968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.295968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.295968 (E_RNA) where: Base-Base interactions energy: -115.789 where: short stacking energy: -61.178 Base-Backbone interact. energy: -0.001 local terms energy: -71.506642 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -186.507016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.507016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.507016 (E_RNA) where: Base-Base interactions energy: -116.935 where: short stacking energy: -60.768 Base-Backbone interact. energy: -0.123 local terms energy: -69.449632 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -17.887 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: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -131.963862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.963862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.963862 (E_RNA) where: Base-Base interactions energy: -74.927 where: short stacking energy: -33.769 Base-Backbone interact. energy: -0.170 local terms energy: -56.866633 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -93.392075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.392075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.392075 (E_RNA) where: Base-Base interactions energy: -44.167 where: short stacking energy: -27.528 Base-Backbone interact. energy: 0.059 local terms energy: -49.283912 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -4.316 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -84.416586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.416586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.416586 (E_RNA) where: Base-Base interactions energy: -35.957 where: short stacking energy: -27.536 Base-Backbone interact. energy: 0.813 local terms energy: -49.272700 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -76.934730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.934730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.934730 (E_RNA) where: Base-Base interactions energy: -22.781 where: short stacking energy: -21.790 Base-Backbone interact. energy: -0.219 local terms energy: -53.933983 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -73.962965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.962965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.962965 (E_RNA) where: Base-Base interactions energy: -21.596 where: short stacking energy: -21.596 Base-Backbone interact. energy: -0.055 local terms energy: -52.312253 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -216.655503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.655503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.655503 (E_RNA) where: Base-Base interactions energy: -140.547 where: short stacking energy: -52.622 Base-Backbone interact. energy: -0.454 local terms energy: -75.654261 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -206.261980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.261980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.261980 (E_RNA) where: Base-Base interactions energy: -142.106 where: short stacking energy: -54.711 Base-Backbone interact. energy: -0.769 local terms energy: -63.387224 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -191.153190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.153190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.153190 (E_RNA) where: Base-Base interactions energy: -120.964 where: short stacking energy: -59.004 Base-Backbone interact. energy: -0.101 local terms energy: -70.089046 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -185.692735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.692735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.692735 (E_RNA) where: Base-Base interactions energy: -123.816 where: short stacking energy: -61.939 Base-Backbone interact. energy: -0.093 local terms energy: -61.783753 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -7.265 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: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -177.082201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.082201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.082201 (E_RNA) where: Base-Base interactions energy: -109.682 where: short stacking energy: -45.026 Base-Backbone interact. energy: -1.766 local terms energy: -65.633574 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -180.801619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.801619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.801619 (E_RNA) where: Base-Base interactions energy: -105.501 where: short stacking energy: -52.169 Base-Backbone interact. energy: -0.031 local terms energy: -75.270314 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -88.067684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.067684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.067684 (E_RNA) where: Base-Base interactions energy: -35.631 where: short stacking energy: -28.468 Base-Backbone interact. energy: 0.882 local terms energy: -53.318423 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -9.705 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -99.707020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.707020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.707020 (E_RNA) where: Base-Base interactions energy: -48.098 where: short stacking energy: -19.185 Base-Backbone interact. energy: -0.035 local terms energy: -51.573711 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -9.447 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -78.008774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.008774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.008774 (E_RNA) where: Base-Base interactions energy: -30.029 where: short stacking energy: -29.955 Base-Backbone interact. energy: 0.569 local terms energy: -48.548919 where: bonds (distance) C4'-P energy: -8.853 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -67.048845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.048845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.048845 (E_RNA) where: Base-Base interactions energy: -20.649 where: short stacking energy: -9.196 Base-Backbone interact. energy: -0.186 local terms energy: -46.213778 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -7.929 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: 1.501 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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -210.332007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.332007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.332007 (E_RNA) where: Base-Base interactions energy: -139.125 where: short stacking energy: -48.813 Base-Backbone interact. energy: -0.046 local terms energy: -71.160696 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -15.600 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -210.448932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.448932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.448932 (E_RNA) where: Base-Base interactions energy: -139.938 where: short stacking energy: -68.538 Base-Backbone interact. energy: -0.044 local terms energy: -70.466169 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -193.117142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.117142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.117142 (E_RNA) where: Base-Base interactions energy: -125.011 where: short stacking energy: -48.330 Base-Backbone interact. energy: -0.660 local terms energy: -67.446796 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -177.055348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.055348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.055348 (E_RNA) where: Base-Base interactions energy: -118.577 where: short stacking energy: -52.779 Base-Backbone interact. energy: -0.151 local terms energy: -58.327049 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -183.666616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.666616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.666616 (E_RNA) where: Base-Base interactions energy: -117.829 where: short stacking energy: -50.003 Base-Backbone interact. energy: 1.359 local terms energy: -67.196233 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -162.059774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.059774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.059774 (E_RNA) where: Base-Base interactions energy: -104.894 where: short stacking energy: -38.883 Base-Backbone interact. energy: -0.580 local terms energy: -56.585970 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -105.382200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.382200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.382200 (E_RNA) where: Base-Base interactions energy: -50.324 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.122 local terms energy: -54.936006 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -96.921638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.921638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.921638 (E_RNA) where: Base-Base interactions energy: -49.628 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.194 local terms energy: -47.100100 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: 1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -70.068008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.068008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.068008 (E_RNA) where: Base-Base interactions energy: -30.264 where: short stacking energy: -15.564 Base-Backbone interact. energy: -0.038 local terms energy: -39.766563 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -7.677 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: 1.241 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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -72.043391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.043391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.043391 (E_RNA) where: Base-Base interactions energy: -20.583 where: short stacking energy: -11.622 Base-Backbone interact. energy: -2.414 local terms energy: -49.046274 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -9.840 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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -208.546032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.546032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.546032 (E_RNA) where: Base-Base interactions energy: -136.333 where: short stacking energy: -57.395 Base-Backbone interact. energy: -0.030 local terms energy: -72.183624 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -206.237140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.237140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.237140 (E_RNA) where: Base-Base interactions energy: -143.472 where: short stacking energy: -38.877 Base-Backbone interact. energy: -0.413 local terms energy: -62.351635 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -199.964261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.964261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.964261 (E_RNA) where: Base-Base interactions energy: -127.085 where: short stacking energy: -54.309 Base-Backbone interact. energy: -0.733 local terms energy: -72.146072 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -17.642 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -194.672269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.672269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.672269 (E_RNA) where: Base-Base interactions energy: -130.436 where: short stacking energy: -47.881 Base-Backbone interact. energy: -0.334 local terms energy: -63.902664 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -163.516363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.516363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.516363 (E_RNA) where: Base-Base interactions energy: -112.480 where: short stacking energy: -40.892 Base-Backbone interact. energy: 0.196 local terms energy: -51.232493 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -1.458 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -170.672621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.672621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.672621 (E_RNA) where: Base-Base interactions energy: -105.583 where: short stacking energy: -40.522 Base-Backbone interact. energy: 3.069 local terms energy: -68.159339 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -100.595358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.595358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.595358 (E_RNA) where: Base-Base interactions energy: -51.357 where: short stacking energy: -25.554 Base-Backbone interact. energy: -0.218 local terms energy: -49.019642 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -74.328173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.328173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.328173 (E_RNA) where: Base-Base interactions energy: -25.093 where: short stacking energy: -19.434 Base-Backbone interact. energy: -0.149 local terms energy: -49.086067 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -78.151895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.151895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.151895 (E_RNA) where: Base-Base interactions energy: -31.179 where: short stacking energy: -20.754 Base-Backbone interact. energy: -0.007 local terms energy: -46.966298 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -10.254 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: 6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -67.857138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.857138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.857138 (E_RNA) where: Base-Base interactions energy: -25.974 where: short stacking energy: -8.201 Base-Backbone interact. energy: -0.208 local terms energy: -41.675693 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: 7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -212.883662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.883662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.883662 (E_RNA) where: Base-Base interactions energy: -135.122 where: short stacking energy: -59.422 Base-Backbone interact. energy: -0.257 local terms energy: -77.504525 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -207.440931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.440931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.440931 (E_RNA) where: Base-Base interactions energy: -135.134 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.128 local terms energy: -72.178234 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -7.739 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: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -200.061565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.061565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.061565 (E_RNA) where: Base-Base interactions energy: -123.677 where: short stacking energy: -55.826 Base-Backbone interact. energy: -0.012 local terms energy: -76.372916 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -191.032796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.032796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.032796 (E_RNA) where: Base-Base interactions energy: -120.186 where: short stacking energy: -54.365 Base-Backbone interact. energy: -0.298 local terms energy: -70.549361 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -13.472 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -178.890626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.890626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.890626 (E_RNA) where: Base-Base interactions energy: -122.974 where: short stacking energy: -35.670 Base-Backbone interact. energy: -0.561 local terms energy: -55.355054 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -6.105 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -140.592600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.592600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.592600 (E_RNA) where: Base-Base interactions energy: -87.790 where: short stacking energy: -29.024 Base-Backbone interact. energy: 0.328 local terms energy: -53.131349 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -83.754326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.754326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.754326 (E_RNA) where: Base-Base interactions energy: -44.460 where: short stacking energy: -33.400 Base-Backbone interact. energy: -0.314 local terms energy: -38.980794 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -9.342 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -86.545485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.545485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.545485 (E_RNA) where: Base-Base interactions energy: -33.181 where: short stacking energy: -30.642 Base-Backbone interact. energy: -0.671 local terms energy: -52.693670 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -2.630 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: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -73.241233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.241233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.241233 (E_RNA) where: Base-Base interactions energy: -24.190 where: short stacking energy: -20.755 Base-Backbone interact. energy: -0.124 local terms energy: -48.926783 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -66.643672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.643672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.643672 (E_RNA) where: Base-Base interactions energy: -20.006 where: short stacking energy: -18.533 Base-Backbone interact. energy: -0.313 local terms energy: -46.324632 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: 1.952 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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -214.731296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.731296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.731296 (E_RNA) where: Base-Base interactions energy: -141.089 where: short stacking energy: -62.342 Base-Backbone interact. energy: 0.646 local terms energy: -74.288497 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -213.542292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.542292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.542292 (E_RNA) where: Base-Base interactions energy: -145.843 where: short stacking energy: -42.405 Base-Backbone interact. energy: 0.326 local terms energy: -68.025038 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -214.908758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.908758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.908758 (E_RNA) where: Base-Base interactions energy: -138.580 where: short stacking energy: -66.941 Base-Backbone interact. energy: -0.896 local terms energy: -75.432006 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -180.037290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.037290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.037290 (E_RNA) where: Base-Base interactions energy: -111.437 where: short stacking energy: -53.839 Base-Backbone interact. energy: -0.004 local terms energy: -68.596198 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -15.250 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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -180.222636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.222636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.222636 (E_RNA) where: Base-Base interactions energy: -130.786 where: short stacking energy: -32.438 Base-Backbone interact. energy: -1.594 local terms energy: -47.842721 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -6.756 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -150.192224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.192224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.192224 (E_RNA) where: Base-Base interactions energy: -96.097 where: short stacking energy: -32.045 Base-Backbone interact. energy: 0.272 local terms energy: -54.367298 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -9.639 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -100.859464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.859464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.859464 (E_RNA) where: Base-Base interactions energy: -43.443 where: short stacking energy: -29.412 Base-Backbone interact. energy: -0.093 local terms energy: -57.323263 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -95.113561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.113561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.113561 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -21.772 Base-Backbone interact. energy: -0.497 local terms energy: -49.270811 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -10.500 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -4.428 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -74.704413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.704413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.704413 (E_RNA) where: Base-Base interactions energy: -21.057 where: short stacking energy: -20.712 Base-Backbone interact. energy: 1.303 local terms energy: -54.950922 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -71.483268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.483268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.483268 (E_RNA) where: Base-Base interactions energy: -33.610 where: short stacking energy: -18.631 Base-Backbone interact. energy: -0.572 local terms energy: -37.301181 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -6.969 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: 2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -197.331065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.331065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.331065 (E_RNA) where: Base-Base interactions energy: -129.053 where: short stacking energy: -60.611 Base-Backbone interact. energy: -0.020 local terms energy: -68.258499 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -211.540672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.540672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.540672 (E_RNA) where: Base-Base interactions energy: -133.818 where: short stacking energy: -66.772 Base-Backbone interact. energy: -0.691 local terms energy: -77.031067 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -203.718410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.718410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.718410 (E_RNA) where: Base-Base interactions energy: -143.275 where: short stacking energy: -50.128 Base-Backbone interact. energy: -0.129 local terms energy: -60.314951 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -193.387325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.387325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.387325 (E_RNA) where: Base-Base interactions energy: -115.970 where: short stacking energy: -62.489 Base-Backbone interact. energy: -0.049 local terms energy: -77.368111 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -15.642 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -170.057766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.057766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.057766 (E_RNA) where: Base-Base interactions energy: -116.557 where: short stacking energy: -39.193 Base-Backbone interact. energy: -0.443 local terms energy: -53.057603 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -8.889 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -137.289675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.289675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.289675 (E_RNA) where: Base-Base interactions energy: -70.536 where: short stacking energy: -35.543 Base-Backbone interact. energy: -0.604 local terms energy: -66.149714 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -12.575 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -80.559104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.559104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.559104 (E_RNA) where: Base-Base interactions energy: -28.527 where: short stacking energy: -21.858 Base-Backbone interact. energy: -0.151 local terms energy: -51.880481 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -8.193 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: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -84.606976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.606976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.606976 (E_RNA) where: Base-Base interactions energy: -40.828 where: short stacking energy: -16.667 Base-Backbone interact. energy: -0.504 local terms energy: -43.275053 where: bonds (distance) C4'-P energy: -8.366 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: 3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -72.828132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.828132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.828132 (E_RNA) where: Base-Base interactions energy: -28.921 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.121 local terms energy: -43.786408 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -0.078 tors. eta vs tors. theta energy: -3.797 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -65.834330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.834330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.834330 (E_RNA) where: Base-Base interactions energy: -18.532 where: short stacking energy: -18.184 Base-Backbone interact. energy: -0.265 local terms energy: -47.037113 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -10.211 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: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -210.741463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.741463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.741463 (E_RNA) where: Base-Base interactions energy: -129.928 where: short stacking energy: -58.107 Base-Backbone interact. energy: -0.003 local terms energy: -80.810328 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -19.397 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -200.242365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.242365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.242365 (E_RNA) where: Base-Base interactions energy: -128.099 where: short stacking energy: -64.127 Base-Backbone interact. energy: 0.049 local terms energy: -72.192525 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -18.391 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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -193.481005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.481005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.481005 (E_RNA) where: Base-Base interactions energy: -121.082 where: short stacking energy: -53.206 Base-Backbone interact. energy: -0.964 local terms energy: -71.434516 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -12.876 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -193.318423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.318423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.318423 (E_RNA) where: Base-Base interactions energy: -126.911 where: short stacking energy: -53.792 Base-Backbone interact. energy: -0.529 local terms energy: -65.878128 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -11.445 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: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -169.553065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.553065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.553065 (E_RNA) where: Base-Base interactions energy: -107.182 where: short stacking energy: -32.597 Base-Backbone interact. energy: 0.104 local terms energy: -62.475182 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -138.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.585587 (E_RNA) where: Base-Base interactions energy: -87.024 where: short stacking energy: -44.010 Base-Backbone interact. energy: -0.623 local terms energy: -50.938354 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -4.737 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -110.497839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.497839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.497839 (E_RNA) where: Base-Base interactions energy: -51.636 where: short stacking energy: -41.712 Base-Backbone interact. energy: -0.234 local terms energy: -58.628090 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -97.721967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.721967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.721967 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -17.946 Base-Backbone interact. energy: -0.292 local terms energy: -52.592752 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -82.603111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.603111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.603111 (E_RNA) where: Base-Base interactions energy: -25.449 where: short stacking energy: -25.449 Base-Backbone interact. energy: -0.020 local terms energy: -57.134213 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -76.449051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.449051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.449051 (E_RNA) where: Base-Base interactions energy: -34.662 where: short stacking energy: -16.007 Base-Backbone interact. energy: 0.713 local terms energy: -42.500340 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -203.518188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.518188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.518188 (E_RNA) where: Base-Base interactions energy: -130.045 where: short stacking energy: -58.116 Base-Backbone interact. energy: -0.590 local terms energy: -72.882968 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -17.037 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: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -190.096119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.096119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.096119 (E_RNA) where: Base-Base interactions energy: -126.020 where: short stacking energy: -62.413 Base-Backbone interact. energy: -0.001 local terms energy: -64.075775 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -201.234884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.234884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.234884 (E_RNA) where: Base-Base interactions energy: -128.001 where: short stacking energy: -62.199 Base-Backbone interact. energy: -0.532 local terms energy: -72.701378 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -155.150859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.150859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.150859 (E_RNA) where: Base-Base interactions energy: -95.353 where: short stacking energy: -40.540 Base-Backbone interact. energy: -0.119 local terms energy: -59.678799 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -187.681818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.681818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.681818 (E_RNA) where: Base-Base interactions energy: -124.004 where: short stacking energy: -42.570 Base-Backbone interact. energy: -0.192 local terms energy: -63.485809 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -163.634185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.634185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.634185 (E_RNA) where: Base-Base interactions energy: -97.753 where: short stacking energy: -40.451 Base-Backbone interact. energy: -0.907 local terms energy: -64.974627 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -90.430451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.430451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.430451 (E_RNA) where: Base-Base interactions energy: -39.616 where: short stacking energy: -26.830 Base-Backbone interact. energy: -1.303 local terms energy: -49.511893 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -6.036 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: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -84.339226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.339226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.339226 (E_RNA) where: Base-Base interactions energy: -28.212 where: short stacking energy: -24.773 Base-Backbone interact. energy: -0.003 local terms energy: -56.124219 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -79.817769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.817769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.817769 (E_RNA) where: Base-Base interactions energy: -24.525 where: short stacking energy: -24.525 Base-Backbone interact. energy: -0.170 local terms energy: -55.123328 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -91.924952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.924952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.924952 (E_RNA) where: Base-Base interactions energy: -44.598 where: short stacking energy: -26.340 Base-Backbone interact. energy: -0.019 local terms energy: -47.307904 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -184.960900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.960900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.960900 (E_RNA) where: Base-Base interactions energy: -120.775 where: short stacking energy: -49.976 Base-Backbone interact. energy: -0.112 local terms energy: -64.073059 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -194.291190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.291190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.291190 (E_RNA) where: Base-Base interactions energy: -130.529 where: short stacking energy: -55.577 Base-Backbone interact. energy: -0.089 local terms energy: -63.674133 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -197.506556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.506556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.506556 (E_RNA) where: Base-Base interactions energy: -123.531 where: short stacking energy: -64.617 Base-Backbone interact. energy: -0.162 local terms energy: -73.813636 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -165.748672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.748672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.748672 (E_RNA) where: Base-Base interactions energy: -101.687 where: short stacking energy: -47.833 Base-Backbone interact. energy: 0.875 local terms energy: -64.936674 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -182.890888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.890888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.890888 (E_RNA) where: Base-Base interactions energy: -115.903 where: short stacking energy: -47.731 Base-Backbone interact. energy: -0.118 local terms energy: -66.869107 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -17.659 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: 352 Temperature: 1.150000 Total energy: -179.048938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.048938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.048938 (E_RNA) where: Base-Base interactions energy: -122.222 where: short stacking energy: -40.517 Base-Backbone interact. energy: 0.170 local terms energy: -56.997409 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -9.180 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -103.022694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.022694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.022694 (E_RNA) where: Base-Base interactions energy: -47.751 where: short stacking energy: -21.419 Base-Backbone interact. energy: -0.278 local terms energy: -54.993682 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -3.222 tors. eta vs tors. theta energy: -4.579 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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -82.388129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.388129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.388129 (E_RNA) where: Base-Base interactions energy: -24.148 where: short stacking energy: -22.473 Base-Backbone interact. energy: -1.370 local terms energy: -56.870030 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: 1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -74.564966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.564966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.564966 (E_RNA) where: Base-Base interactions energy: -23.948 where: short stacking energy: -20.818 Base-Backbone interact. energy: -0.323 local terms energy: -50.293955 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -77.726814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.726814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.726814 (E_RNA) where: Base-Base interactions energy: -33.364 where: short stacking energy: -16.737 Base-Backbone interact. energy: 1.605 local terms energy: -45.968594 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -198.813169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.813169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.813169 (E_RNA) where: Base-Base interactions energy: -125.953 where: short stacking energy: -53.810 Base-Backbone interact. energy: 0.290 local terms energy: -73.149583 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -16.624 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: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -189.627086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.627086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.627086 (E_RNA) where: Base-Base interactions energy: -130.850 where: short stacking energy: -51.893 Base-Backbone interact. energy: -0.529 local terms energy: -58.248895 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -180.588582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.588582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.588582 (E_RNA) where: Base-Base interactions energy: -111.345 where: short stacking energy: -41.101 Base-Backbone interact. energy: -0.172 local terms energy: -69.071095 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -15.309 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: 353 Temperature: 1.050000 Total energy: -188.146095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.146095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.146095 (E_RNA) where: Base-Base interactions energy: -117.765 where: short stacking energy: -54.113 Base-Backbone interact. energy: -0.043 local terms energy: -70.337879 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -154.170761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.170761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.170761 (E_RNA) where: Base-Base interactions energy: -92.106 where: short stacking energy: -38.254 Base-Backbone interact. energy: -0.101 local terms energy: -61.962886 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -177.020363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.020363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.020363 (E_RNA) where: Base-Base interactions energy: -115.702 where: short stacking energy: -50.821 Base-Backbone interact. energy: -0.002 local terms energy: -61.316719 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -152.999319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.999319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.999319 (E_RNA) where: Base-Base interactions energy: -106.441 where: short stacking energy: -38.072 Base-Backbone interact. energy: 0.236 local terms energy: -46.794396 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -4.729 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -82.824931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.824931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.824931 (E_RNA) where: Base-Base interactions energy: -23.274 where: short stacking energy: -21.679 Base-Backbone interact. energy: -0.406 local terms energy: -59.144952 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -1.770 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -85.722759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.722759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.722759 (E_RNA) where: Base-Base interactions energy: -43.378 where: short stacking energy: -29.756 Base-Backbone interact. energy: 0.391 local terms energy: -42.736352 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -0.512 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -69.755013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.755013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.755013 (E_RNA) where: Base-Base interactions energy: -18.669 where: short stacking energy: -18.669 Base-Backbone interact. energy: -0.090 local terms energy: -50.996077 where: bonds (distance) C4'-P energy: -8.140 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -9.856 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: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -206.623372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.623372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.623372 (E_RNA) where: Base-Base interactions energy: -134.280 where: short stacking energy: -61.547 Base-Backbone interact. energy: -0.002 local terms energy: -72.342027 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -18.539 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -200.444108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.444108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.444108 (E_RNA) where: Base-Base interactions energy: -126.760 where: short stacking energy: -66.512 Base-Backbone interact. energy: -0.062 local terms energy: -73.621950 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -210.780097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.780097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.780097 (E_RNA) where: Base-Base interactions energy: -132.799 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.007 local terms energy: -77.973503 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -182.327244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.327244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.327244 (E_RNA) where: Base-Base interactions energy: -123.541 where: short stacking energy: -49.691 Base-Backbone interact. energy: -0.083 local terms energy: -58.703370 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -9.764 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: 354 Temperature: 1.100000 Total energy: -187.354502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.354502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.354502 (E_RNA) where: Base-Base interactions energy: -121.421 where: short stacking energy: -40.756 Base-Backbone interact. energy: -0.004 local terms energy: -65.929776 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -178.341030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.341030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.341030 (E_RNA) where: Base-Base interactions energy: -114.097 where: short stacking energy: -53.417 Base-Backbone interact. energy: -0.176 local terms energy: -64.067942 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -14.040 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -147.783285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.783285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.783285 (E_RNA) where: Base-Base interactions energy: -104.060 where: short stacking energy: -25.908 Base-Backbone interact. energy: -0.444 local terms energy: -43.280129 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -82.644507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.644507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.644507 (E_RNA) where: Base-Base interactions energy: -28.446 where: short stacking energy: -15.532 Base-Backbone interact. energy: -1.497 local terms energy: -52.701335 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -76.980278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.980278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.980278 (E_RNA) where: Base-Base interactions energy: -25.570 where: short stacking energy: -24.464 Base-Backbone interact. energy: -0.183 local terms energy: -51.227470 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -6.195 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -79.024523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.024523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.024523 (E_RNA) where: Base-Base interactions energy: -39.037 where: short stacking energy: -19.164 Base-Backbone interact. energy: 2.801 local terms energy: -42.788067 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -1.890 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -203.567297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.567297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.567297 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.001 local terms energy: -73.721775 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -20.965 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -201.323650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.323650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.323650 (E_RNA) where: Base-Base interactions energy: -119.574 where: short stacking energy: -53.308 Base-Backbone interact. energy: -0.045 local terms energy: -81.704779 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -194.313048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.313048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.313048 (E_RNA) where: Base-Base interactions energy: -123.630 where: short stacking energy: -57.926 Base-Backbone interact. energy: -0.395 local terms energy: -70.288340 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -8.578 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: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -190.327907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.327907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.327907 (E_RNA) where: Base-Base interactions energy: -119.469 where: short stacking energy: -53.960 Base-Backbone interact. energy: 0.593 local terms energy: -71.452277 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -16.856 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: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -165.118641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.118641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.118641 (E_RNA) where: Base-Base interactions energy: -107.505 where: short stacking energy: -41.509 Base-Backbone interact. energy: -0.301 local terms energy: -57.312588 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -7.571 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -148.302863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.302863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.302863 (E_RNA) where: Base-Base interactions energy: -86.297 where: short stacking energy: -43.104 Base-Backbone interact. energy: -0.204 local terms energy: -61.801834 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -11.360 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: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -91.284101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.284101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.284101 (E_RNA) where: Base-Base interactions energy: -34.523 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.236 local terms energy: -56.524980 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -6.055 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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -79.118281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.118281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.118281 (E_RNA) where: Base-Base interactions energy: -30.763 where: short stacking energy: -19.218 Base-Backbone interact. energy: -0.212 local terms energy: -48.143950 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -7.785 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -10.070 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -83.778997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.778997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.778997 (E_RNA) where: Base-Base interactions energy: -32.002 where: short stacking energy: -13.964 Base-Backbone interact. energy: 1.016 local terms energy: -52.792722 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -79.390626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.390626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.390626 (E_RNA) where: Base-Base interactions energy: -34.756 where: short stacking energy: -19.192 Base-Backbone interact. energy: -0.282 local terms energy: -44.352996 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -1.958 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -215.696452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.696452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.696452 (E_RNA) where: Base-Base interactions energy: -138.026 where: short stacking energy: -65.061 Base-Backbone interact. energy: -0.003 local terms energy: -77.666857 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -192.583814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.583814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.583814 (E_RNA) where: Base-Base interactions energy: -120.201 where: short stacking energy: -53.857 Base-Backbone interact. energy: -0.273 local terms energy: -72.109882 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -14.217 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -206.170228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.170228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.170228 (E_RNA) where: Base-Base interactions energy: -134.379 where: short stacking energy: -58.897 Base-Backbone interact. energy: -0.001 local terms energy: -71.789985 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -195.482226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.482226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.482226 (E_RNA) where: Base-Base interactions energy: -119.718 where: short stacking energy: -52.733 Base-Backbone interact. energy: -0.445 local terms energy: -75.318521 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -16.908 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -174.294665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.294665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.294665 (E_RNA) where: Base-Base interactions energy: -111.017 where: short stacking energy: -45.645 Base-Backbone interact. energy: -1.234 local terms energy: -62.043892 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -142.507616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.507616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.507616 (E_RNA) where: Base-Base interactions energy: -88.667 where: short stacking energy: -37.736 Base-Backbone interact. energy: -0.394 local terms energy: -53.446844 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -82.052292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.052292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.052292 (E_RNA) where: Base-Base interactions energy: -33.206 where: short stacking energy: -21.268 Base-Backbone interact. energy: -0.235 local terms energy: -48.611342 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -8.041 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -97.483020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.483020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.483020 (E_RNA) where: Base-Base interactions energy: -42.975 where: short stacking energy: -25.683 Base-Backbone interact. energy: -0.005 local terms energy: -54.502703 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -8.154 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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -73.325069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.325069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.325069 (E_RNA) where: Base-Base interactions energy: -24.184 where: short stacking energy: -14.166 Base-Backbone interact. energy: -0.007 local terms energy: -49.133633 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -1.763 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: 356 Temperature: 1.350000 Total energy: -73.990701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.990701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.990701 (E_RNA) where: Base-Base interactions energy: -23.832 where: short stacking energy: -22.654 Base-Backbone interact. energy: -0.046 local terms energy: -50.112842 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -213.750719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.750719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.750719 (E_RNA) where: Base-Base interactions energy: -131.064 where: short stacking energy: -62.934 Base-Backbone interact. energy: 0.731 local terms energy: -83.417505 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -14.294 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: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -218.271771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.271771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.271771 (E_RNA) where: Base-Base interactions energy: -145.334 where: short stacking energy: -59.340 Base-Backbone interact. energy: -0.077 local terms energy: -72.860687 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -22.019 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -186.118851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.118851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.118851 (E_RNA) where: Base-Base interactions energy: -115.245 where: short stacking energy: -42.821 Base-Backbone interact. energy: -0.929 local terms energy: -69.944751 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -13.147 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -200.405703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.405703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.405703 (E_RNA) where: Base-Base interactions energy: -140.664 where: short stacking energy: -56.130 Base-Backbone interact. energy: 2.031 local terms energy: -61.772294 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -12.082 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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -165.208987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.208987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.208987 (E_RNA) where: Base-Base interactions energy: -100.807 where: short stacking energy: -50.315 Base-Backbone interact. energy: -0.086 local terms energy: -64.315190 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -131.300715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.300715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.300715 (E_RNA) where: Base-Base interactions energy: -72.661 where: short stacking energy: -20.847 Base-Backbone interact. energy: 0.421 local terms energy: -59.061318 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -7.373 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -76.030913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.030913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.030913 (E_RNA) where: Base-Base interactions energy: -24.135 where: short stacking energy: -16.487 Base-Backbone interact. energy: -0.770 local terms energy: -51.125810 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -80.073158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.073158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.073158 (E_RNA) where: Base-Base interactions energy: -27.616 where: short stacking energy: -27.004 Base-Backbone interact. energy: -0.181 local terms energy: -52.275940 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -80.171086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.171086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.171086 (E_RNA) where: Base-Base interactions energy: -21.498 where: short stacking energy: -21.459 Base-Backbone interact. energy: -0.075 local terms energy: -58.598838 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -63.775886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.775886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.775886 (E_RNA) where: Base-Base interactions energy: -23.260 where: short stacking energy: -16.409 Base-Backbone interact. energy: -0.119 local terms energy: -40.396875 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -5.378 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -212.451011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.451011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.451011 (E_RNA) where: Base-Base interactions energy: -142.951 where: short stacking energy: -60.132 Base-Backbone interact. energy: -0.015 local terms energy: -69.485270 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -16.518 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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -206.051066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.051066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.051066 (E_RNA) where: Base-Base interactions energy: -134.850 where: short stacking energy: -69.133 Base-Backbone interact. energy: -0.122 local terms energy: -71.078592 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -197.911980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.911980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.911980 (E_RNA) where: Base-Base interactions energy: -132.461 where: short stacking energy: -56.219 Base-Backbone interact. energy: 0.362 local terms energy: -65.813140 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -13.101 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -175.798409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798409 (E_RNA) where: Base-Base interactions energy: -110.507 where: short stacking energy: -52.896 Base-Backbone interact. energy: -0.340 local terms energy: -64.951649 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -12.622 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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -168.860462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.860462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.860462 (E_RNA) where: Base-Base interactions energy: -100.821 where: short stacking energy: -43.930 Base-Backbone interact. energy: -2.447 local terms energy: -65.592145 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -7.307 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -89.560832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.560832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.560832 (E_RNA) where: Base-Base interactions energy: -34.479 where: short stacking energy: -22.645 Base-Backbone interact. energy: -0.376 local terms energy: -54.706359 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -6.904 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -80.558155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.558155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.558155 (E_RNA) where: Base-Base interactions energy: -33.852 where: short stacking energy: -21.454 Base-Backbone interact. energy: -0.201 local terms energy: -46.504869 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -11.432 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -107.013856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.013856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.013856 (E_RNA) where: Base-Base interactions energy: -59.208 where: short stacking energy: -19.922 Base-Backbone interact. energy: -0.035 local terms energy: -47.770573 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -12.091 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: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -86.861751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.861751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.861751 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -16.310 Base-Backbone interact. energy: -0.281 local terms energy: -43.200594 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: 2.683 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: 358 Temperature: 1.350000 Total energy: -78.002287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.002287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.002287 (E_RNA) where: Base-Base interactions energy: -21.185 where: short stacking energy: -21.185 Base-Backbone interact. energy: -0.265 local terms energy: -56.552178 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -216.831608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.831608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.831608 (E_RNA) where: Base-Base interactions energy: -146.077 where: short stacking energy: -59.243 Base-Backbone interact. energy: -0.010 local terms energy: -70.744319 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -193.608220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.608220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.608220 (E_RNA) where: Base-Base interactions energy: -131.969 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.570 local terms energy: -61.069150 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -12.505 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -185.534642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.534642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.534642 (E_RNA) where: Base-Base interactions energy: -109.867 where: short stacking energy: -43.790 Base-Backbone interact. energy: -0.264 local terms energy: -75.403481 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -16.083 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -195.898314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.898314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.898314 (E_RNA) where: Base-Base interactions energy: -127.610 where: short stacking energy: -59.991 Base-Backbone interact. energy: -0.001 local terms energy: -68.286773 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -177.827888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.827888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.827888 (E_RNA) where: Base-Base interactions energy: -112.883 where: short stacking energy: -57.380 Base-Backbone interact. energy: 2.364 local terms energy: -67.308825 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -96.793448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.793448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.793448 (E_RNA) where: Base-Base interactions energy: -39.591 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.092 local terms energy: -57.110401 where: bonds (distance) C4'-P energy: -5.068 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -10.136 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -79.200271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.200271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.200271 (E_RNA) where: Base-Base interactions energy: -27.786 where: short stacking energy: -24.040 Base-Backbone interact. energy: -0.526 local terms energy: -50.888954 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -4.203 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -87.688562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.688562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.688562 (E_RNA) where: Base-Base interactions energy: -37.409 where: short stacking energy: -14.846 Base-Backbone interact. energy: 0.349 local terms energy: -50.628285 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -78.354314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.354314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.354314 (E_RNA) where: Base-Base interactions energy: -31.418 where: short stacking energy: -14.544 Base-Backbone interact. energy: -2.386 local terms energy: -44.550171 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -75.573356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.573356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.573356 (E_RNA) where: Base-Base interactions energy: -29.031 where: short stacking energy: -20.186 Base-Backbone interact. energy: -0.137 local terms energy: -46.405940 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: 0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -217.115824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.115824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.115824 (E_RNA) where: Base-Base interactions energy: -141.288 where: short stacking energy: -56.991 Base-Backbone interact. energy: -0.043 local terms energy: -75.785121 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -198.032579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.032579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.032579 (E_RNA) where: Base-Base interactions energy: -123.893 where: short stacking energy: -55.993 Base-Backbone interact. energy: 0.680 local terms energy: -74.819757 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -15.455 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -205.880095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.880095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.880095 (E_RNA) where: Base-Base interactions energy: -134.303 where: short stacking energy: -62.788 Base-Backbone interact. energy: -0.164 local terms energy: -71.412578 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -5.274 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: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -197.800347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.800347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.800347 (E_RNA) where: Base-Base interactions energy: -125.408 where: short stacking energy: -52.962 Base-Backbone interact. energy: -0.001 local terms energy: -72.391035 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -15.913 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -170.250284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.250284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.250284 (E_RNA) where: Base-Base interactions energy: -100.119 where: short stacking energy: -55.102 Base-Backbone interact. energy: -0.029 local terms energy: -70.102240 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -18.531 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: 360 Temperature: 1.150000 Total energy: -94.675099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.675099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.675099 (E_RNA) where: Base-Base interactions energy: -37.235 where: short stacking energy: -24.818 Base-Backbone interact. energy: -0.077 local terms energy: -57.363503 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -5.875 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -95.669129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.669129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.669129 (E_RNA) where: Base-Base interactions energy: -39.755 where: short stacking energy: -25.206 Base-Backbone interact. energy: -0.790 local terms energy: -55.123930 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -82.357166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.357166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.357166 (E_RNA) where: Base-Base interactions energy: -40.616 where: short stacking energy: -21.050 Base-Backbone interact. energy: -0.297 local terms energy: -41.443661 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -7.983 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: 1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -83.159411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.159411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.159411 (E_RNA) where: Base-Base interactions energy: -33.470 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.150 local terms energy: -49.539586 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -71.750526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.750526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.750526 (E_RNA) where: Base-Base interactions energy: -30.009 where: short stacking energy: -24.964 Base-Backbone interact. energy: 0.126 local terms energy: -41.867439 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -9.619 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -214.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.556049 (E_RNA) where: Base-Base interactions energy: -135.280 where: short stacking energy: -48.347 Base-Backbone interact. energy: -0.085 local terms energy: -79.190714 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -200.793127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.793127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.793127 (E_RNA) where: Base-Base interactions energy: -124.890 where: short stacking energy: -59.425 Base-Backbone interact. energy: -0.173 local terms energy: -75.730033 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -198.582513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.582513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.582513 (E_RNA) where: Base-Base interactions energy: -121.617 where: short stacking energy: -59.976 Base-Backbone interact. energy: -0.003 local terms energy: -76.962249 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -189.424062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.424062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.424062 (E_RNA) where: Base-Base interactions energy: -118.188 where: short stacking energy: -60.129 Base-Backbone interact. energy: -0.813 local terms energy: -70.423410 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -17.153 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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -177.483648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.483648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.483648 (E_RNA) where: Base-Base interactions energy: -111.537 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.506 local terms energy: -65.441495 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -114.787266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.787266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.787266 (E_RNA) where: Base-Base interactions energy: -56.355 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.350 local terms energy: -58.082334 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -80.988255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.988255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.988255 (E_RNA) where: Base-Base interactions energy: -30.646 where: short stacking energy: -26.551 Base-Backbone interact. energy: -0.102 local terms energy: -50.239787 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -5.840 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -77.904781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.904781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.904781 (E_RNA) where: Base-Base interactions energy: -25.779 where: short stacking energy: -23.974 Base-Backbone interact. energy: 0.091 local terms energy: -52.217278 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -74.272368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.272368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.272368 (E_RNA) where: Base-Base interactions energy: -21.257 where: short stacking energy: -16.728 Base-Backbone interact. energy: -0.213 local terms energy: -52.802380 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -4.969 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -66.517917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.517917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.517917 (E_RNA) where: Base-Base interactions energy: -15.105 where: short stacking energy: -11.268 Base-Backbone interact. energy: -0.188 local terms energy: -51.224121 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: 0.649 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -204.419908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.419908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.419908 (E_RNA) where: Base-Base interactions energy: -126.636 where: short stacking energy: -56.662 Base-Backbone interact. energy: -0.015 local terms energy: -77.768982 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -214.362751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.362751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.362751 (E_RNA) where: Base-Base interactions energy: -137.134 where: short stacking energy: -55.601 Base-Backbone interact. energy: -0.054 local terms energy: -77.174616 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -196.001677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.001677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.001677 (E_RNA) where: Base-Base interactions energy: -121.679 where: short stacking energy: -52.356 Base-Backbone interact. energy: -0.007 local terms energy: -74.316253 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -186.250802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.250802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.250802 (E_RNA) where: Base-Base interactions energy: -121.107 where: short stacking energy: -55.991 Base-Backbone interact. energy: 1.062 local terms energy: -66.205744 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -178.188164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.188164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.188164 (E_RNA) where: Base-Base interactions energy: -114.025 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.464 local terms energy: -63.699821 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -101.044239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.044239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.044239 (E_RNA) where: Base-Base interactions energy: -59.944 where: short stacking energy: -27.464 Base-Backbone interact. energy: 1.192 local terms energy: -42.291902 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: 0.327 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -76.668808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.668808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.668808 (E_RNA) where: Base-Base interactions energy: -27.651 where: short stacking energy: -23.386 Base-Backbone interact. energy: 0.917 local terms energy: -49.934371 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -93.077108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.077108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.077108 (E_RNA) where: Base-Base interactions energy: -45.374 where: short stacking energy: -31.460 Base-Backbone interact. energy: -0.251 local terms energy: -47.452708 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -4.805 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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -74.023993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.023993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.023993 (E_RNA) where: Base-Base interactions energy: -28.005 where: short stacking energy: -16.133 Base-Backbone interact. energy: 0.949 local terms energy: -46.968603 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -74.762997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.762997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.762997 (E_RNA) where: Base-Base interactions energy: -20.533 where: short stacking energy: -11.711 Base-Backbone interact. energy: 0.230 local terms energy: -54.459072 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -8.834 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -217.036273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.036273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.036273 (E_RNA) where: Base-Base interactions energy: -138.959 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.004 local terms energy: -78.072726 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -197.540139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.540139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.540139 (E_RNA) where: Base-Base interactions energy: -128.488 where: short stacking energy: -51.995 Base-Backbone interact. energy: 0.055 local terms energy: -69.107415 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -13.120 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -206.930428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.930428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.930428 (E_RNA) where: Base-Base interactions energy: -129.485 where: short stacking energy: -55.070 Base-Backbone interact. energy: -0.006 local terms energy: -77.439283 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -181.662431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.662431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.662431 (E_RNA) where: Base-Base interactions energy: -113.270 where: short stacking energy: -55.363 Base-Backbone interact. energy: -0.040 local terms energy: -68.352161 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -186.422852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.422852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.422852 (E_RNA) where: Base-Base interactions energy: -118.440 where: short stacking energy: -55.514 Base-Backbone interact. energy: -0.009 local terms energy: -67.973828 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -15.593 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: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -93.652781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.652781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.652781 (E_RNA) where: Base-Base interactions energy: -41.995 where: short stacking energy: -34.170 Base-Backbone interact. energy: -0.006 local terms energy: -51.652146 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -4.747 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -95.432630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.432630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.432630 (E_RNA) where: Base-Base interactions energy: -42.134 where: short stacking energy: -34.610 Base-Backbone interact. energy: 0.079 local terms energy: -53.377019 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -3.696 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -87.324458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.324458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.324458 (E_RNA) where: Base-Base interactions energy: -35.871 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.057 local terms energy: -51.396446 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -77.872536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.872536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.872536 (E_RNA) where: Base-Base interactions energy: -31.934 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.120 local terms energy: -45.818165 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -5.025 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -80.886319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.886319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.886319 (E_RNA) where: Base-Base interactions energy: -32.738 where: short stacking energy: -21.106 Base-Backbone interact. energy: -0.612 local terms energy: -47.536269 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: 2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -198.082234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.082234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.082234 (E_RNA) where: Base-Base interactions energy: -124.305 where: short stacking energy: -51.940 Base-Backbone interact. energy: -0.052 local terms energy: -73.724995 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -210.014470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.014470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.014470 (E_RNA) where: Base-Base interactions energy: -138.557 where: short stacking energy: -64.712 Base-Backbone interact. energy: 0.565 local terms energy: -72.022795 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -14.446 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -206.560503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.560503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.560503 (E_RNA) where: Base-Base interactions energy: -124.714 where: short stacking energy: -59.979 Base-Backbone interact. energy: -0.049 local terms energy: -81.797082 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -207.108567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.108567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.108567 (E_RNA) where: Base-Base interactions energy: -134.392 where: short stacking energy: -59.944 Base-Backbone interact. energy: -0.035 local terms energy: -72.681783 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -11.079 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -18.325 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -174.908783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.908783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.908783 (E_RNA) where: Base-Base interactions energy: -115.888 where: short stacking energy: -42.175 Base-Backbone interact. energy: -0.275 local terms energy: -58.745169 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -82.176905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.176905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.176905 (E_RNA) where: Base-Base interactions energy: -26.432 where: short stacking energy: -15.148 Base-Backbone interact. energy: -0.260 local terms energy: -55.484779 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -104.319245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.319245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.319245 (E_RNA) where: Base-Base interactions energy: -54.687 where: short stacking energy: -33.661 Base-Backbone interact. energy: -0.113 local terms energy: -49.518958 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -90.623822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.623822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.623822 (E_RNA) where: Base-Base interactions energy: -46.839 where: short stacking energy: -30.266 Base-Backbone interact. energy: -0.013 local terms energy: -43.772130 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -76.074479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.074479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.074479 (E_RNA) where: Base-Base interactions energy: -25.022 where: short stacking energy: -24.677 Base-Backbone interact. energy: 1.162 local terms energy: -52.214958 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -1.927 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -84.083428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.083428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.083428 (E_RNA) where: Base-Base interactions energy: -29.618 where: short stacking energy: -26.299 Base-Backbone interact. energy: -0.042 local terms energy: -54.423451 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -4.187 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -206.645657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.645657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.645657 (E_RNA) where: Base-Base interactions energy: -128.604 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.001 local terms energy: -78.040566 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -211.590223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.590223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.590223 (E_RNA) where: Base-Base interactions energy: -135.490 where: short stacking energy: -68.966 Base-Backbone interact. energy: -0.125 local terms energy: -75.974913 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -193.367709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.367709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.367709 (E_RNA) where: Base-Base interactions energy: -123.743 where: short stacking energy: -64.938 Base-Backbone interact. energy: -0.017 local terms energy: -69.608210 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -211.498297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.498297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.498297 (E_RNA) where: Base-Base interactions energy: -140.432 where: short stacking energy: -56.601 Base-Backbone interact. energy: -0.032 local terms energy: -71.033548 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -8.801 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -185.312296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.312296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.312296 (E_RNA) where: Base-Base interactions energy: -119.610 where: short stacking energy: -40.509 Base-Backbone interact. energy: -0.135 local terms energy: -65.566855 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -12.449 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: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -92.085020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.085020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.085020 (E_RNA) where: Base-Base interactions energy: -33.547 where: short stacking energy: -29.655 Base-Backbone interact. energy: -0.557 local terms energy: -57.981492 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -11.416 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -81.049571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.049571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.049571 (E_RNA) where: Base-Base interactions energy: -31.904 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.120 local terms energy: -49.024896 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -6.503 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -0.982 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -110.012862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.012862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.012862 (E_RNA) where: Base-Base interactions energy: -48.817 where: short stacking energy: -25.039 Base-Backbone interact. energy: -0.187 local terms energy: -61.008338 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -74.773973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.773973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.773973 (E_RNA) where: Base-Base interactions energy: -31.470 where: short stacking energy: -28.013 Base-Backbone interact. energy: -0.148 local terms energy: -43.156301 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: 2.297 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -72.862861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.862861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.862861 (E_RNA) where: Base-Base interactions energy: -30.552 where: short stacking energy: -30.117 Base-Backbone interact. energy: -0.122 local terms energy: -42.188150 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -7.614 flat angles P-C4'-P energy: -2.310 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -203.799104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.799104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.799104 (E_RNA) where: Base-Base interactions energy: -121.722 where: short stacking energy: -64.125 Base-Backbone interact. energy: -0.125 local terms energy: -81.952367 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -209.113384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.113384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.113384 (E_RNA) where: Base-Base interactions energy: -134.998 where: short stacking energy: -56.520 Base-Backbone interact. energy: -0.152 local terms energy: -73.963535 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -12.649 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -200.898376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.898376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.898376 (E_RNA) where: Base-Base interactions energy: -140.151 where: short stacking energy: -53.353 Base-Backbone interact. energy: -0.090 local terms energy: -60.657375 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -15.963 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: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -189.541324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.541324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.541324 (E_RNA) where: Base-Base interactions energy: -122.310 where: short stacking energy: -54.764 Base-Backbone interact. energy: -0.542 local terms energy: -66.688801 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -189.735663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.735663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.735663 (E_RNA) where: Base-Base interactions energy: -123.663 where: short stacking energy: -52.604 Base-Backbone interact. energy: -2.042 local terms energy: -64.030069 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -97.442034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.442034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.442034 (E_RNA) where: Base-Base interactions energy: -42.905 where: short stacking energy: -27.378 Base-Backbone interact. energy: 2.216 local terms energy: -56.752774 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -8.793 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -130.672028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.672028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.672028 (E_RNA) where: Base-Base interactions energy: -67.383 where: short stacking energy: -29.910 Base-Backbone interact. energy: -0.148 local terms energy: -63.140527 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -81.101662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.101662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.101662 (E_RNA) where: Base-Base interactions energy: -32.068 where: short stacking energy: -20.397 Base-Backbone interact. energy: -0.192 local terms energy: -48.841887 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -68.528773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.528773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.528773 (E_RNA) where: Base-Base interactions energy: -19.457 where: short stacking energy: -19.204 Base-Backbone interact. energy: -0.047 local terms energy: -49.024877 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -7.173 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -85.188938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.188938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.188938 (E_RNA) where: Base-Base interactions energy: -38.207 where: short stacking energy: -25.530 Base-Backbone interact. energy: -0.015 local terms energy: -46.967149 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -2.036 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: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -206.175574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.175574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.175574 (E_RNA) where: Base-Base interactions energy: -133.651 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.365 local terms energy: -72.159673 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -18.389 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -202.902189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.902189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.902189 (E_RNA) where: Base-Base interactions energy: -132.622 where: short stacking energy: -41.411 Base-Backbone interact. energy: -0.103 local terms energy: -70.177903 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -14.888 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -205.025846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.025846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.025846 (E_RNA) where: Base-Base interactions energy: -132.361 where: short stacking energy: -53.715 Base-Backbone interact. energy: -0.746 local terms energy: -71.919317 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -18.698 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -188.788479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.788479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.788479 (E_RNA) where: Base-Base interactions energy: -136.794 where: short stacking energy: -46.609 Base-Backbone interact. energy: -0.169 local terms energy: -51.825171 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -10.084 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -182.031405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.031405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.031405 (E_RNA) where: Base-Base interactions energy: -117.107 where: short stacking energy: -50.566 Base-Backbone interact. energy: -0.349 local terms energy: -64.575777 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -11.720 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -118.972687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.972687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.972687 (E_RNA) where: Base-Base interactions energy: -61.840 where: short stacking energy: -28.041 Base-Backbone interact. energy: -0.006 local terms energy: -57.126984 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -82.745781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745781 (E_RNA) where: Base-Base interactions energy: -28.561 where: short stacking energy: -28.380 Base-Backbone interact. energy: -0.040 local terms energy: -54.144659 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -8.824 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: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -95.335027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.335027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.335027 (E_RNA) where: Base-Base interactions energy: -44.420 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.258 local terms energy: -50.656957 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -85.703940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.703940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.703940 (E_RNA) where: Base-Base interactions energy: -35.957 where: short stacking energy: -25.055 Base-Backbone interact. energy: -0.368 local terms energy: -49.379686 where: bonds (distance) C4'-P energy: -7.694 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -68.211045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.211045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.211045 (E_RNA) where: Base-Base interactions energy: -14.312 where: short stacking energy: -14.312 Base-Backbone interact. energy: -0.192 local terms energy: -53.707157 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -7.324 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -214.494562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.494562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.494562 (E_RNA) where: Base-Base interactions energy: -147.828 where: short stacking energy: -50.341 Base-Backbone interact. energy: -0.737 local terms energy: -65.929767 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -198.588211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.588211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.588211 (E_RNA) where: Base-Base interactions energy: -120.007 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.001 local terms energy: -78.580469 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -212.692094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.692094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.692094 (E_RNA) where: Base-Base interactions energy: -141.757 where: short stacking energy: -46.837 Base-Backbone interact. energy: -0.458 local terms energy: -70.477238 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -199.476919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.476919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.476919 (E_RNA) where: Base-Base interactions energy: -130.933 where: short stacking energy: -64.180 Base-Backbone interact. energy: -0.003 local terms energy: -68.541588 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -182.322838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.322838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.322838 (E_RNA) where: Base-Base interactions energy: -110.543 where: short stacking energy: -53.950 Base-Backbone interact. energy: -0.002 local terms energy: -71.777911 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -18.368 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: 368 Temperature: 1.150000 Total energy: -93.576828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.576828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.576828 (E_RNA) where: Base-Base interactions energy: -39.934 where: short stacking energy: -26.907 Base-Backbone interact. energy: -0.100 local terms energy: -53.542846 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -5.880 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -127.702803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.702803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.702803 (E_RNA) where: Base-Base interactions energy: -63.767 where: short stacking energy: -42.445 Base-Backbone interact. energy: -0.097 local terms energy: -63.838492 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -89.909898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.909898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.909898 (E_RNA) where: Base-Base interactions energy: -30.893 where: short stacking energy: -22.303 Base-Backbone interact. energy: -0.076 local terms energy: -58.941467 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -70.395640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.395640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.395640 (E_RNA) where: Base-Base interactions energy: -15.165 where: short stacking energy: -14.175 Base-Backbone interact. energy: -0.109 local terms energy: -55.121641 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -79.631265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.631265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.631265 (E_RNA) where: Base-Base interactions energy: -32.290 where: short stacking energy: -27.105 Base-Backbone interact. energy: 0.558 local terms energy: -47.899001 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: 1.123 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: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -215.104616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.104616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.104616 (E_RNA) where: Base-Base interactions energy: -151.822 where: short stacking energy: -36.980 Base-Backbone interact. energy: -1.423 local terms energy: -61.858971 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -214.770210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.770210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.770210 (E_RNA) where: Base-Base interactions energy: -154.099 where: short stacking energy: -48.185 Base-Backbone interact. energy: -0.437 local terms energy: -60.234094 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -10.356 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -194.259707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.259707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.259707 (E_RNA) where: Base-Base interactions energy: -125.141 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.002 local terms energy: -69.117193 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -18.950 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -185.901977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.901977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.901977 (E_RNA) where: Base-Base interactions energy: -111.087 where: short stacking energy: -49.701 Base-Backbone interact. energy: -0.102 local terms energy: -74.712745 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -158.365099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.365099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.365099 (E_RNA) where: Base-Base interactions energy: -96.508 where: short stacking energy: -37.836 Base-Backbone interact. energy: 0.793 local terms energy: -62.649894 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -8.504 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -91.065480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.065480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.065480 (E_RNA) where: Base-Base interactions energy: -42.578 where: short stacking energy: -27.843 Base-Backbone interact. energy: 0.315 local terms energy: -48.802107 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.680 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -86.861944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.861944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.861944 (E_RNA) where: Base-Base interactions energy: -33.257 where: short stacking energy: -33.257 Base-Backbone interact. energy: -0.072 local terms energy: -53.533533 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -85.338218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.338218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.338218 (E_RNA) where: Base-Base interactions energy: -27.796 where: short stacking energy: -27.300 Base-Backbone interact. energy: -0.023 local terms energy: -57.519239 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -11.058 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -78.833128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.833128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.833128 (E_RNA) where: Base-Base interactions energy: -33.688 where: short stacking energy: -11.909 Base-Backbone interact. energy: -0.074 local terms energy: -45.071021 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -10.035 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -72.637936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.637936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.637936 (E_RNA) where: Base-Base interactions energy: -27.768 where: short stacking energy: -24.385 Base-Backbone interact. energy: 0.556 local terms energy: -45.425893 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: 0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -217.372961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.372961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.372961 (E_RNA) where: Base-Base interactions energy: -147.159 where: short stacking energy: -53.545 Base-Backbone interact. energy: -0.606 local terms energy: -69.608643 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -12.696 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: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -207.067474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.067474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.067474 (E_RNA) where: Base-Base interactions energy: -138.453 where: short stacking energy: -46.409 Base-Backbone interact. energy: -0.507 local terms energy: -68.108252 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -193.227431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.227431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.227431 (E_RNA) where: Base-Base interactions energy: -130.404 where: short stacking energy: -47.189 Base-Backbone interact. energy: -0.173 local terms energy: -62.650217 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -165.650684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.650684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.650684 (E_RNA) where: Base-Base interactions energy: -104.855 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.004 local terms energy: -60.791889 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -8.993 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -102.872593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.872593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.872593 (E_RNA) where: Base-Base interactions energy: -45.486 where: short stacking energy: -32.732 Base-Backbone interact. energy: -0.924 local terms energy: -56.462899 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -9.105 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -153.557977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.557977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.557977 (E_RNA) where: Base-Base interactions energy: -89.866 where: short stacking energy: -30.992 Base-Backbone interact. energy: -0.204 local terms energy: -63.487751 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -95.134605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.134605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.134605 (E_RNA) where: Base-Base interactions energy: -29.916 where: short stacking energy: -25.671 Base-Backbone interact. energy: -0.092 local terms energy: -65.126938 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -85.037664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.037664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.037664 (E_RNA) where: Base-Base interactions energy: -40.177 where: short stacking energy: -15.648 Base-Backbone interact. energy: -0.142 local terms energy: -44.718794 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -8.848 flat angles P-C4'-P energy: -8.774 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -102.844731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.844731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.844731 (E_RNA) where: Base-Base interactions energy: -54.964 where: short stacking energy: -21.907 Base-Backbone interact. energy: -0.222 local terms energy: -47.658490 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -78.543122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.543122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.543122 (E_RNA) where: Base-Base interactions energy: -25.690 where: short stacking energy: -23.532 Base-Backbone interact. energy: -0.078 local terms energy: -52.775006 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -217.703570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.703570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.703570 (E_RNA) where: Base-Base interactions energy: -149.099 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.279 local terms energy: -68.325802 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -206.096709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.096709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.096709 (E_RNA) where: Base-Base interactions energy: -148.983 where: short stacking energy: -51.394 Base-Backbone interact. energy: -0.707 local terms energy: -56.406921 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -8.969 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -188.927260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.927260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.927260 (E_RNA) where: Base-Base interactions energy: -115.228 where: short stacking energy: -47.107 Base-Backbone interact. energy: -0.274 local terms energy: -73.425262 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -152.034064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.034064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.034064 (E_RNA) where: Base-Base interactions energy: -96.069 where: short stacking energy: -49.946 Base-Backbone interact. energy: -0.149 local terms energy: -55.816108 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -105.323032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.323032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.323032 (E_RNA) where: Base-Base interactions energy: -55.609 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.597 local terms energy: -49.116932 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -2.729 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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -84.098063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.098063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.098063 (E_RNA) where: Base-Base interactions energy: -35.020 where: short stacking energy: -14.539 Base-Backbone interact. energy: -0.005 local terms energy: -49.072952 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -139.743304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.743304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.743304 (E_RNA) where: Base-Base interactions energy: -87.527 where: short stacking energy: -33.988 Base-Backbone interact. energy: 1.159 local terms energy: -53.375182 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -82.208758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.208758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.208758 (E_RNA) where: Base-Base interactions energy: -40.639 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.064 local terms energy: -41.505669 where: bonds (distance) C4'-P energy: -7.011 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -80.572034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.572034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.572034 (E_RNA) where: Base-Base interactions energy: -27.542 where: short stacking energy: -22.443 Base-Backbone interact. energy: -0.059 local terms energy: -52.970649 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -4.858 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -81.945716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.945716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.945716 (E_RNA) where: Base-Base interactions energy: -23.451 where: short stacking energy: -15.684 Base-Backbone interact. energy: -0.496 local terms energy: -57.998565 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -220.908549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.908549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.908549 (E_RNA) where: Base-Base interactions energy: -149.470 where: short stacking energy: -51.273 Base-Backbone interact. energy: -1.072 local terms energy: -70.367301 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -204.235700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.235700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.235700 (E_RNA) where: Base-Base interactions energy: -135.842 where: short stacking energy: -33.951 Base-Backbone interact. energy: -0.126 local terms energy: -68.267116 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -194.459956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.459956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.459956 (E_RNA) where: Base-Base interactions energy: -121.391 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.039 local terms energy: -73.029727 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -187.483182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.483182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.483182 (E_RNA) where: Base-Base interactions energy: -117.768 where: short stacking energy: -60.805 Base-Backbone interact. energy: 0.082 local terms energy: -69.796628 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -90.525800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.525800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.525800 (E_RNA) where: Base-Base interactions energy: -38.253 where: short stacking energy: -28.690 Base-Backbone interact. energy: -1.031 local terms energy: -51.242005 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -6.349 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: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -80.567747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.567747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.567747 (E_RNA) where: Base-Base interactions energy: -31.236 where: short stacking energy: -24.637 Base-Backbone interact. energy: -0.027 local terms energy: -49.305050 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -138.594072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.594072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.594072 (E_RNA) where: Base-Base interactions energy: -80.349 where: short stacking energy: -42.068 Base-Backbone interact. energy: -0.226 local terms energy: -58.019552 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -10.779 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -86.692455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.692455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.692455 (E_RNA) where: Base-Base interactions energy: -28.501 where: short stacking energy: -28.826 Base-Backbone interact. energy: -0.112 local terms energy: -58.080360 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -89.606577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.606577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.606577 (E_RNA) where: Base-Base interactions energy: -34.341 where: short stacking energy: -25.995 Base-Backbone interact. energy: -0.122 local terms energy: -55.144316 where: bonds (distance) C4'-P energy: -10.173 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -72.456709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.456709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.456709 (E_RNA) where: Base-Base interactions energy: -19.947 where: short stacking energy: -16.951 Base-Backbone interact. energy: 0.965 local terms energy: -53.474615 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -215.804674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.804674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.804674 (E_RNA) where: Base-Base interactions energy: -145.097 where: short stacking energy: -48.680 Base-Backbone interact. energy: -0.505 local terms energy: -70.203116 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -195.484417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484417 (E_RNA) where: Base-Base interactions energy: -129.269 where: short stacking energy: -60.107 Base-Backbone interact. energy: -0.004 local terms energy: -66.210797 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -191.356167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.356167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.356167 (E_RNA) where: Base-Base interactions energy: -132.444 where: short stacking energy: -39.100 Base-Backbone interact. energy: -0.555 local terms energy: -58.357227 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -180.919812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.919812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.919812 (E_RNA) where: Base-Base interactions energy: -109.177 where: short stacking energy: -51.564 Base-Backbone interact. energy: -0.002 local terms energy: -71.740748 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -100.573312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.573312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.573312 (E_RNA) where: Base-Base interactions energy: -36.814 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.001 local terms energy: -63.757790 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -175.867817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.867817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.867817 (E_RNA) where: Base-Base interactions energy: -119.444 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.605 local terms energy: -55.819044 where: bonds (distance) C4'-P energy: -6.282 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -84.224314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.224314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.224314 (E_RNA) where: Base-Base interactions energy: -25.254 where: short stacking energy: -23.526 Base-Backbone interact. energy: -1.696 local terms energy: -57.273658 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -76.704608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.704608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.704608 (E_RNA) where: Base-Base interactions energy: -26.592 where: short stacking energy: -26.592 Base-Backbone interact. energy: -0.927 local terms energy: -49.185678 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -83.753132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.753132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.753132 (E_RNA) where: Base-Base interactions energy: -36.166 where: short stacking energy: -21.545 Base-Backbone interact. energy: -0.276 local terms energy: -47.311194 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -0.872 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: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -73.069198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.069198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.069198 (E_RNA) where: Base-Base interactions energy: -26.870 where: short stacking energy: -23.232 Base-Backbone interact. energy: -0.345 local terms energy: -45.853992 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -218.578658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.578658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.578658 (E_RNA) where: Base-Base interactions energy: -151.386 where: short stacking energy: -48.614 Base-Backbone interact. energy: -0.246 local terms energy: -66.947022 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -203.169655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.169655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169655 (E_RNA) where: Base-Base interactions energy: -126.592 where: short stacking energy: -61.181 Base-Backbone interact. energy: -0.011 local terms energy: -76.567012 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -10.210 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -193.230565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.230565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.230565 (E_RNA) where: Base-Base interactions energy: -127.297 where: short stacking energy: -46.080 Base-Backbone interact. energy: -0.149 local terms energy: -65.783812 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -13.476 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -175.973289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.973289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.973289 (E_RNA) where: Base-Base interactions energy: -103.125 where: short stacking energy: -53.693 Base-Backbone interact. energy: -0.006 local terms energy: -72.841950 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -18.460 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -186.785297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.785297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.785297 (E_RNA) where: Base-Base interactions energy: -121.703 where: short stacking energy: -54.586 Base-Backbone interact. energy: -0.292 local terms energy: -64.790265 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -8.978 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -95.735557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.735557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.735557 (E_RNA) where: Base-Base interactions energy: -56.150 where: short stacking energy: -26.630 Base-Backbone interact. energy: -0.033 local terms energy: -39.552419 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: 0.099 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: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -100.685934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.685934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.685934 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -32.009 Base-Backbone interact. energy: 1.160 local terms energy: -56.571885 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -73.579229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.579229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.579229 (E_RNA) where: Base-Base interactions energy: -22.135 where: short stacking energy: -22.135 Base-Backbone interact. energy: 0.142 local terms energy: -51.586647 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: 1.055 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -72.841790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.841790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.841790 (E_RNA) where: Base-Base interactions energy: -28.165 where: short stacking energy: -14.587 Base-Backbone interact. energy: -0.225 local terms energy: -44.451746 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -7.235 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -79.266535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.266535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.266535 (E_RNA) where: Base-Base interactions energy: -25.796 where: short stacking energy: -25.796 Base-Backbone interact. energy: 1.779 local terms energy: -55.249528 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -10.166 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -218.268822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.268822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.268822 (E_RNA) where: Base-Base interactions energy: -155.662 where: short stacking energy: -48.765 Base-Backbone interact. energy: -0.585 local terms energy: -62.021890 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -201.402133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.402133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.402133 (E_RNA) where: Base-Base interactions energy: -127.895 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.015 local terms energy: -73.491712 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -19.854 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: 375 Temperature: 1.000000 Total energy: -187.962155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.962155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.962155 (E_RNA) where: Base-Base interactions energy: -118.798 where: short stacking energy: -49.563 Base-Backbone interact. energy: -0.060 local terms energy: -69.104081 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -193.322645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.322645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.322645 (E_RNA) where: Base-Base interactions energy: -128.636 where: short stacking energy: -57.816 Base-Backbone interact. energy: -0.066 local terms energy: -64.619799 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -17.377 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -165.564882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.564882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.564882 (E_RNA) where: Base-Base interactions energy: -105.150 where: short stacking energy: -53.127 Base-Backbone interact. energy: 0.425 local terms energy: -60.839564 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -101.384270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.384270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.384270 (E_RNA) where: Base-Base interactions energy: -47.238 where: short stacking energy: -30.228 Base-Backbone interact. energy: -0.314 local terms energy: -53.832288 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -6.354 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: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -81.537288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.537288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.537288 (E_RNA) where: Base-Base interactions energy: -26.026 where: short stacking energy: -26.026 Base-Backbone interact. energy: -0.068 local terms energy: -55.443504 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -85.374477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.374477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.374477 (E_RNA) where: Base-Base interactions energy: -32.411 where: short stacking energy: -22.681 Base-Backbone interact. energy: -0.129 local terms energy: -52.834756 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -82.490107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.490107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.490107 (E_RNA) where: Base-Base interactions energy: -34.119 where: short stacking energy: -16.045 Base-Backbone interact. energy: -0.141 local terms energy: -48.230033 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -2.933 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -67.296849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.296849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.296849 (E_RNA) where: Base-Base interactions energy: -31.450 where: short stacking energy: -8.768 Base-Backbone interact. energy: -0.306 local terms energy: -35.540730 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: 5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -202.380996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.380996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.380996 (E_RNA) where: Base-Base interactions energy: -131.241 where: short stacking energy: -54.031 Base-Backbone interact. energy: -0.043 local terms energy: -71.096697 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -5.216 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: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -215.982954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.982954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.982954 (E_RNA) where: Base-Base interactions energy: -158.573 where: short stacking energy: -54.272 Base-Backbone interact. energy: -1.022 local terms energy: -56.387694 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -203.424067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.424067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.424067 (E_RNA) where: Base-Base interactions energy: -127.581 where: short stacking energy: -60.440 Base-Backbone interact. energy: -0.664 local terms energy: -75.179366 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -22.204 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -180.134040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.134040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.134040 (E_RNA) where: Base-Base interactions energy: -113.685 where: short stacking energy: -40.507 Base-Backbone interact. energy: -1.037 local terms energy: -65.411716 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -171.000612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.000612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.000612 (E_RNA) where: Base-Base interactions energy: -107.232 where: short stacking energy: -52.731 Base-Backbone interact. energy: -0.002 local terms energy: -63.766997 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -85.416637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.416637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.416637 (E_RNA) where: Base-Base interactions energy: -30.410 where: short stacking energy: -14.870 Base-Backbone interact. energy: -0.462 local terms energy: -54.544413 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -10.005 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -80.014114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.014114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.014114 (E_RNA) where: Base-Base interactions energy: -35.692 where: short stacking energy: -22.950 Base-Backbone interact. energy: -0.110 local terms energy: -44.212285 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -7.096 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: 0.495 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -74.142824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.142824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.142824 (E_RNA) where: Base-Base interactions energy: -27.558 where: short stacking energy: -13.007 Base-Backbone interact. energy: -0.199 local terms energy: -46.385817 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: 0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -83.521317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.521317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.521317 (E_RNA) where: Base-Base interactions energy: -35.364 where: short stacking energy: -20.636 Base-Backbone interact. energy: -1.381 local terms energy: -46.776565 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -8.515 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -91.044133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.044133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.044133 (E_RNA) where: Base-Base interactions energy: -38.723 where: short stacking energy: -25.093 Base-Backbone interact. energy: -0.582 local terms energy: -51.738962 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -202.347069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.347069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.347069 (E_RNA) where: Base-Base interactions energy: -126.430 where: short stacking energy: -58.582 Base-Backbone interact. energy: -0.170 local terms energy: -75.747043 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -11.790 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: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -192.765904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.765904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.765904 (E_RNA) where: Base-Base interactions energy: -123.289 where: short stacking energy: -51.883 Base-Backbone interact. energy: -0.332 local terms energy: -69.144443 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -17.881 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -215.728845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.728845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.728845 (E_RNA) where: Base-Base interactions energy: -150.986 where: short stacking energy: -52.503 Base-Backbone interact. energy: -0.735 local terms energy: -64.008366 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -14.620 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -203.099219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.099219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.099219 (E_RNA) where: Base-Base interactions energy: -121.781 where: short stacking energy: -63.292 Base-Backbone interact. energy: -0.017 local terms energy: -81.300354 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -171.231451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.231451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.231451 (E_RNA) where: Base-Base interactions energy: -104.537 where: short stacking energy: -52.718 Base-Backbone interact. energy: -0.651 local terms energy: -66.042879 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -94.714127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.714127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.714127 (E_RNA) where: Base-Base interactions energy: -46.842 where: short stacking energy: -25.634 Base-Backbone interact. energy: -0.579 local terms energy: -47.293816 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -80.312030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.312030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.312030 (E_RNA) where: Base-Base interactions energy: -25.829 where: short stacking energy: -25.921 Base-Backbone interact. energy: -0.119 local terms energy: -54.363841 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -5.009 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -80.083603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.083603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.083603 (E_RNA) where: Base-Base interactions energy: -27.380 where: short stacking energy: -18.586 Base-Backbone interact. energy: -0.105 local terms energy: -52.598949 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -2.084 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: 377 Temperature: 1.300000 Total energy: -74.908492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.908492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.908492 (E_RNA) where: Base-Base interactions energy: -22.816 where: short stacking energy: -22.816 Base-Backbone interact. energy: -0.139 local terms energy: -51.953372 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -8.946 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -72.009942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.009942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.009942 (E_RNA) where: Base-Base interactions energy: -27.422 where: short stacking energy: -17.772 Base-Backbone interact. energy: -0.240 local terms energy: -44.348519 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: 3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -220.549242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.549242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.549242 (E_RNA) where: Base-Base interactions energy: -139.745 where: short stacking energy: -57.686 Base-Backbone interact. energy: -0.004 local terms energy: -80.800876 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -210.808243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.808243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.808243 (E_RNA) where: Base-Base interactions energy: -134.074 where: short stacking energy: -68.573 Base-Backbone interact. energy: -0.005 local terms energy: -76.729971 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -20.001 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: 378 Temperature: 1.000000 Total energy: -209.805938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.805938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.805938 (E_RNA) where: Base-Base interactions energy: -129.731 where: short stacking energy: -67.147 Base-Backbone interact. energy: -0.000 local terms energy: -80.074744 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -10.054 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: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -203.087543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.087543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.087543 (E_RNA) where: Base-Base interactions energy: -137.433 where: short stacking energy: -42.878 Base-Backbone interact. energy: -0.697 local terms energy: -64.958269 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -12.313 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -168.703816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.703816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.703816 (E_RNA) where: Base-Base interactions energy: -97.506 where: short stacking energy: -46.153 Base-Backbone interact. energy: -0.026 local terms energy: -71.171818 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -13.486 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -103.599994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.599994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.599994 (E_RNA) where: Base-Base interactions energy: -47.813 where: short stacking energy: -22.713 Base-Backbone interact. energy: -0.285 local terms energy: -55.502124 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -9.182 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: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -105.762365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.762365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.762365 (E_RNA) where: Base-Base interactions energy: -48.459 where: short stacking energy: -35.534 Base-Backbone interact. energy: -0.008 local terms energy: -57.295551 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -83.224280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.224280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.224280 (E_RNA) where: Base-Base interactions energy: -31.030 where: short stacking energy: -27.283 Base-Backbone interact. energy: -0.209 local terms energy: -51.985710 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -75.541863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.541863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.541863 (E_RNA) where: Base-Base interactions energy: -20.447 where: short stacking energy: -18.949 Base-Backbone interact. energy: -0.271 local terms energy: -54.824178 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -72.034349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.034349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.034349 (E_RNA) where: Base-Base interactions energy: -21.236 where: short stacking energy: -17.466 Base-Backbone interact. energy: -0.025 local terms energy: -50.773504 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -214.653567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.653567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.653567 (E_RNA) where: Base-Base interactions energy: -148.341 where: short stacking energy: -60.669 Base-Backbone interact. energy: -0.006 local terms energy: -66.306248 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -0.021 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -197.394068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.394068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.394068 (E_RNA) where: Base-Base interactions energy: -127.360 where: short stacking energy: -64.429 Base-Backbone interact. energy: -0.007 local terms energy: -70.026596 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -197.721030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.721030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.721030 (E_RNA) where: Base-Base interactions energy: -121.332 where: short stacking energy: -59.073 Base-Backbone interact. energy: -0.003 local terms energy: -76.385641 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -6.716 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: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -161.324846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.324846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.324846 (E_RNA) where: Base-Base interactions energy: -99.464 where: short stacking energy: -42.775 Base-Backbone interact. energy: -0.334 local terms energy: -61.526538 where: bonds (distance) C4'-P energy: -9.103 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -195.353911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.353911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.353911 (E_RNA) where: Base-Base interactions energy: -126.796 where: short stacking energy: -47.212 Base-Backbone interact. energy: -0.541 local terms energy: -68.016850 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -100.043029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.043029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.043029 (E_RNA) where: Base-Base interactions energy: -49.583 where: short stacking energy: -33.191 Base-Backbone interact. energy: -0.081 local terms energy: -50.378904 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -3.652 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: 379 Temperature: 1.200000 Total energy: -91.450325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.450325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.450325 (E_RNA) where: Base-Base interactions energy: -34.079 where: short stacking energy: -18.484 Base-Backbone interact. energy: -0.310 local terms energy: -57.061101 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -79.702307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.702307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.702307 (E_RNA) where: Base-Base interactions energy: -26.946 where: short stacking energy: -25.351 Base-Backbone interact. energy: -0.066 local terms energy: -52.690459 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -10.774 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: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -66.854341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.854341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.854341 (E_RNA) where: Base-Base interactions energy: -20.579 where: short stacking energy: -17.492 Base-Backbone interact. energy: 0.399 local terms energy: -46.674025 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -0.935 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: 379 Temperature: 1.350000 Total energy: -72.947613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.947613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.947613 (E_RNA) where: Base-Base interactions energy: -23.418 where: short stacking energy: -17.963 Base-Backbone interact. energy: -0.214 local terms energy: -49.315999 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -3.497 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: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -216.806897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.806897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.806897 (E_RNA) where: Base-Base interactions energy: -146.097 where: short stacking energy: -58.503 Base-Backbone interact. energy: -0.104 local terms energy: -70.606396 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -20.835 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -192.839251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.839251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.839251 (E_RNA) where: Base-Base interactions energy: -126.028 where: short stacking energy: -46.295 Base-Backbone interact. energy: -0.757 local terms energy: -66.053968 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -192.496878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.496878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.496878 (E_RNA) where: Base-Base interactions energy: -127.797 where: short stacking energy: -56.330 Base-Backbone interact. energy: -0.076 local terms energy: -64.623923 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -9.741 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -163.561668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.561668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.561668 (E_RNA) where: Base-Base interactions energy: -104.657 where: short stacking energy: -48.599 Base-Backbone interact. energy: -0.009 local terms energy: -58.895459 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -6.982 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -175.458572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.458572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.458572 (E_RNA) where: Base-Base interactions energy: -108.228 where: short stacking energy: -46.233 Base-Backbone interact. energy: -0.611 local terms energy: -66.619567 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -13.615 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -85.588320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.588320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.588320 (E_RNA) where: Base-Base interactions energy: -34.673 where: short stacking energy: -30.473 Base-Backbone interact. energy: -0.073 local terms energy: -50.842985 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -91.075743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.075743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.075743 (E_RNA) where: Base-Base interactions energy: -33.555 where: short stacking energy: -33.555 Base-Backbone interact. energy: -0.003 local terms energy: -57.517566 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -9.602 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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -76.627367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.627367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.627367 (E_RNA) where: Base-Base interactions energy: -30.119 where: short stacking energy: -28.284 Base-Backbone interact. energy: -0.121 local terms energy: -46.387611 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: 0.113 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: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -78.341723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.341723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.341723 (E_RNA) where: Base-Base interactions energy: -29.041 where: short stacking energy: -26.116 Base-Backbone interact. energy: -0.221 local terms energy: -49.079557 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -9.367 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -4.340 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -71.897850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.897850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.897850 (E_RNA) where: Base-Base interactions energy: -20.857 where: short stacking energy: -20.957 Base-Backbone interact. energy: -0.027 local terms energy: -51.014066 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -217.399805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.399805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.399805 (E_RNA) where: Base-Base interactions energy: -143.139 where: short stacking energy: -61.784 Base-Backbone interact. energy: -0.020 local terms energy: -74.241111 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -191.617900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.617900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.617900 (E_RNA) where: Base-Base interactions energy: -119.128 where: short stacking energy: -56.917 Base-Backbone interact. energy: -0.000 local terms energy: -72.489606 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -178.027376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.027376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.027376 (E_RNA) where: Base-Base interactions energy: -116.974 where: short stacking energy: -40.853 Base-Backbone interact. energy: -0.312 local terms energy: -60.741149 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -181.127865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.127865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.127865 (E_RNA) where: Base-Base interactions energy: -120.140 where: short stacking energy: -48.516 Base-Backbone interact. energy: -0.125 local terms energy: -60.862572 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -158.279112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.279112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.279112 (E_RNA) where: Base-Base interactions energy: -98.998 where: short stacking energy: -58.577 Base-Backbone interact. energy: -0.009 local terms energy: -59.271444 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -9.782 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -12.573 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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -91.272032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.272032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.272032 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -32.544 Base-Backbone interact. energy: -0.099 local terms energy: -49.257052 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -4.956 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: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -87.094739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.094739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.094739 (E_RNA) where: Base-Base interactions energy: -34.391 where: short stacking energy: -29.013 Base-Backbone interact. energy: -0.004 local terms energy: -52.698920 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -10.497 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -85.211393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.211393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.211393 (E_RNA) where: Base-Base interactions energy: -35.248 where: short stacking energy: -33.885 Base-Backbone interact. energy: -0.047 local terms energy: -49.915818 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -73.293431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.293431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.293431 (E_RNA) where: Base-Base interactions energy: -30.925 where: short stacking energy: -20.867 Base-Backbone interact. energy: -0.189 local terms energy: -42.179513 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -71.754221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.754221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.754221 (E_RNA) where: Base-Base interactions energy: -23.570 where: short stacking energy: -21.970 Base-Backbone interact. energy: -0.104 local terms energy: -48.080584 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -200.209272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.209272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.209272 (E_RNA) where: Base-Base interactions energy: -123.998 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.296 local terms energy: -75.915027 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -219.530515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.530515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.530515 (E_RNA) where: Base-Base interactions energy: -148.427 where: short stacking energy: -57.879 Base-Backbone interact. energy: -0.141 local terms energy: -70.962543 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -22.466 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: 382 Temperature: 1.000000 Total energy: -183.847061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.847061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.847061 (E_RNA) where: Base-Base interactions energy: -116.733 where: short stacking energy: -49.901 Base-Backbone interact. energy: -0.666 local terms energy: -66.447746 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -14.492 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -176.155518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.155518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.155518 (E_RNA) where: Base-Base interactions energy: -114.141 where: short stacking energy: -49.003 Base-Backbone interact. energy: -0.055 local terms energy: -61.958827 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -13.488 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: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -146.283352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.283352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.283352 (E_RNA) where: Base-Base interactions energy: -94.197 where: short stacking energy: -30.420 Base-Backbone interact. energy: -0.306 local terms energy: -51.781066 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -91.860378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.860378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.860378 (E_RNA) where: Base-Base interactions energy: -41.512 where: short stacking energy: -29.066 Base-Backbone interact. energy: -0.389 local terms energy: -49.958955 where: bonds (distance) C4'-P energy: -9.624 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -11.147 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: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -80.792861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.792861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.792861 (E_RNA) where: Base-Base interactions energy: -28.773 where: short stacking energy: -20.111 Base-Backbone interact. energy: -1.478 local terms energy: -50.542181 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -1.292 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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -84.729312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.729312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.729312 (E_RNA) where: Base-Base interactions energy: -41.257 where: short stacking energy: -23.560 Base-Backbone interact. energy: -0.157 local terms energy: -43.315965 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -0.501 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -74.325498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.325498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.325498 (E_RNA) where: Base-Base interactions energy: -26.836 where: short stacking energy: -21.139 Base-Backbone interact. energy: -0.108 local terms energy: -47.381968 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -77.388115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.388115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.388115 (E_RNA) where: Base-Base interactions energy: -24.640 where: short stacking energy: -23.160 Base-Backbone interact. energy: 0.815 local terms energy: -53.562696 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -6.049 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -180.120126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.120126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.120126 (E_RNA) where: Base-Base interactions energy: -111.291 where: short stacking energy: -44.577 Base-Backbone interact. energy: -0.001 local terms energy: -68.828606 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -210.299693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.299693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.299693 (E_RNA) where: Base-Base interactions energy: -136.187 where: short stacking energy: -64.335 Base-Backbone interact. energy: -0.008 local terms energy: -74.104625 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -20.266 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: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -182.296123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.296123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.296123 (E_RNA) where: Base-Base interactions energy: -120.196 where: short stacking energy: -52.815 Base-Backbone interact. energy: -0.032 local terms energy: -62.067400 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -163.341949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.341949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.341949 (E_RNA) where: Base-Base interactions energy: -101.407 where: short stacking energy: -43.271 Base-Backbone interact. energy: -0.017 local terms energy: -61.917750 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -10.093 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -153.333232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.333232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.333232 (E_RNA) where: Base-Base interactions energy: -91.191 where: short stacking energy: -36.020 Base-Backbone interact. energy: -0.606 local terms energy: -61.536031 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -93.275408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.275408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275408 (E_RNA) where: Base-Base interactions energy: -36.578 where: short stacking energy: -22.655 Base-Backbone interact. energy: 0.387 local terms energy: -57.084632 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -10.769 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -91.287158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.287158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.287158 (E_RNA) where: Base-Base interactions energy: -42.257 where: short stacking energy: -19.263 Base-Backbone interact. energy: -0.755 local terms energy: -48.275856 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: 1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -76.791314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.791314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.791314 (E_RNA) where: Base-Base interactions energy: -37.038 where: short stacking energy: -18.047 Base-Backbone interact. energy: -0.405 local terms energy: -39.348154 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -76.194439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.194439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.194439 (E_RNA) where: Base-Base interactions energy: -26.779 where: short stacking energy: -22.186 Base-Backbone interact. energy: 0.032 local terms energy: -49.446837 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -81.280192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.280192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.280192 (E_RNA) where: Base-Base interactions energy: -37.692 where: short stacking energy: -16.856 Base-Backbone interact. energy: -0.039 local terms energy: -43.548862 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -9.317 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -213.874954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.874954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.874954 (E_RNA) where: Base-Base interactions energy: -135.684 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.374 local terms energy: -77.817381 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -180.599059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.599059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.599059 (E_RNA) where: Base-Base interactions energy: -110.948 where: short stacking energy: -45.351 Base-Backbone interact. energy: -0.008 local terms energy: -69.643138 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -15.320 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -200.990281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.990281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.990281 (E_RNA) where: Base-Base interactions energy: -125.555 where: short stacking energy: -59.635 Base-Backbone interact. energy: -0.009 local terms energy: -75.426594 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -177.091438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.091438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.091438 (E_RNA) where: Base-Base interactions energy: -111.199 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.018 local terms energy: -65.875025 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -151.736200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.736200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.736200 (E_RNA) where: Base-Base interactions energy: -95.115 where: short stacking energy: -50.135 Base-Backbone interact. energy: -0.039 local terms energy: -56.582773 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -86.559419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.559419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.559419 (E_RNA) where: Base-Base interactions energy: -23.628 where: short stacking energy: -21.892 Base-Backbone interact. energy: -0.206 local terms energy: -62.725332 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -85.303918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.303918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.303918 (E_RNA) where: Base-Base interactions energy: -36.679 where: short stacking energy: -19.167 Base-Backbone interact. energy: -0.513 local terms energy: -48.112032 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -8.657 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -10.166 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -82.540880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.540880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.540880 (E_RNA) where: Base-Base interactions energy: -27.942 where: short stacking energy: -27.942 Base-Backbone interact. energy: -0.228 local terms energy: -54.370793 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -7.339 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: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -74.041549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.041549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.041549 (E_RNA) where: Base-Base interactions energy: -29.681 where: short stacking energy: -14.366 Base-Backbone interact. energy: 1.549 local terms energy: -45.909555 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: 4.539 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -72.603011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.603011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.603011 (E_RNA) where: Base-Base interactions energy: -34.885 where: short stacking energy: -12.134 Base-Backbone interact. energy: -0.224 local terms energy: -37.493235 where: bonds (distance) C4'-P energy: -8.831 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -6.487 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -219.500219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.500219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.500219 (E_RNA) where: Base-Base interactions energy: -149.199 where: short stacking energy: -56.953 Base-Backbone interact. energy: -0.163 local terms energy: -70.137516 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -216.216785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.216785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.216785 (E_RNA) where: Base-Base interactions energy: -133.514 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.414 local terms energy: -82.289045 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -189.264451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.264451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.264451 (E_RNA) where: Base-Base interactions energy: -119.813 where: short stacking energy: -61.246 Base-Backbone interact. energy: -0.674 local terms energy: -68.777483 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -13.707 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: 385 Temperature: 1.050000 Total energy: -171.081843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.081843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.081843 (E_RNA) where: Base-Base interactions energy: -109.379 where: short stacking energy: -51.344 Base-Backbone interact. energy: -0.150 local terms energy: -61.552767 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -15.940 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -188.900649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.900649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.900649 (E_RNA) where: Base-Base interactions energy: -126.114 where: short stacking energy: -53.159 Base-Backbone interact. energy: -0.096 local terms energy: -62.690546 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -15.894 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -101.977344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.977344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.977344 (E_RNA) where: Base-Base interactions energy: -49.928 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.086 local terms energy: -51.962708 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -75.964265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.964265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.964265 (E_RNA) where: Base-Base interactions energy: -28.318 where: short stacking energy: -22.195 Base-Backbone interact. energy: -1.820 local terms energy: -45.826099 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -77.814596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.814596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.814596 (E_RNA) where: Base-Base interactions energy: -28.072 where: short stacking energy: -28.072 Base-Backbone interact. energy: -0.050 local terms energy: -49.692564 where: bonds (distance) C4'-P energy: -8.222 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -77.273592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.273592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.273592 (E_RNA) where: Base-Base interactions energy: -27.491 where: short stacking energy: -24.187 Base-Backbone interact. energy: -0.242 local terms energy: -49.540596 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -76.195941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.195941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.195941 (E_RNA) where: Base-Base interactions energy: -24.192 where: short stacking energy: -22.620 Base-Backbone interact. energy: -0.055 local terms energy: -51.948954 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -6.778 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -216.813286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.813286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.813286 (E_RNA) where: Base-Base interactions energy: -142.507 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.061 local terms energy: -74.246012 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -6.346 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -205.862720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.862720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.862720 (E_RNA) where: Base-Base interactions energy: -136.062 where: short stacking energy: -54.318 Base-Backbone interact. energy: -0.069 local terms energy: -69.731605 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -185.651994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.651994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.651994 (E_RNA) where: Base-Base interactions energy: -119.492 where: short stacking energy: -52.475 Base-Backbone interact. energy: -0.040 local terms energy: -66.119941 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -11.105 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -197.354575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.354575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.354575 (E_RNA) where: Base-Base interactions energy: -119.871 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.000 local terms energy: -77.482653 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -21.408 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -169.599943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.599943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.599943 (E_RNA) where: Base-Base interactions energy: -104.040 where: short stacking energy: -51.330 Base-Backbone interact. energy: -0.007 local terms energy: -65.553079 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -93.382552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.382552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.382552 (E_RNA) where: Base-Base interactions energy: -39.967 where: short stacking energy: -27.020 Base-Backbone interact. energy: -0.195 local terms energy: -53.221175 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -82.550298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.550298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.550298 (E_RNA) where: Base-Base interactions energy: -32.185 where: short stacking energy: -19.476 Base-Backbone interact. energy: -0.092 local terms energy: -50.273442 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -72.261128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.261128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.261128 (E_RNA) where: Base-Base interactions energy: -24.482 where: short stacking energy: -24.482 Base-Backbone interact. energy: -0.036 local terms energy: -47.742741 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -7.234 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -90.121571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.121571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.121571 (E_RNA) where: Base-Base interactions energy: -43.818 where: short stacking energy: -26.067 Base-Backbone interact. energy: 2.301 local terms energy: -48.603642 where: bonds (distance) C4'-P energy: -3.506 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -6.723 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -78.075463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.075463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.075463 (E_RNA) where: Base-Base interactions energy: -18.588 where: short stacking energy: -18.588 Base-Backbone interact. energy: -0.100 local terms energy: -59.386981 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -202.060684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.060684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.060684 (E_RNA) where: Base-Base interactions energy: -133.057 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.099 local terms energy: -68.904528 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -199.775828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.775828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.775828 (E_RNA) where: Base-Base interactions energy: -135.085 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.032 local terms energy: -64.658660 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -196.044519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.044519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.044519 (E_RNA) where: Base-Base interactions energy: -123.283 where: short stacking energy: -62.774 Base-Backbone interact. energy: -0.062 local terms energy: -72.700045 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -193.483737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.483737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.483737 (E_RNA) where: Base-Base interactions energy: -119.490 where: short stacking energy: -54.453 Base-Backbone interact. energy: -0.560 local terms energy: -73.433833 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -18.991 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: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -165.103730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.103730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.103730 (E_RNA) where: Base-Base interactions energy: -102.234 where: short stacking energy: -43.655 Base-Backbone interact. energy: 0.965 local terms energy: -63.834762 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -97.200991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.200991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.200991 (E_RNA) where: Base-Base interactions energy: -48.187 where: short stacking energy: -18.145 Base-Backbone interact. energy: -0.157 local terms energy: -48.856609 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -2.384 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: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -84.514691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.514691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.514691 (E_RNA) where: Base-Base interactions energy: -22.940 where: short stacking energy: -22.940 Base-Backbone interact. energy: -0.030 local terms energy: -61.544152 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -75.812681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.812681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.812681 (E_RNA) where: Base-Base interactions energy: -32.187 where: short stacking energy: -13.157 Base-Backbone interact. energy: -0.434 local terms energy: -43.191779 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: 4.679 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -81.583637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.583637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.583637 (E_RNA) where: Base-Base interactions energy: -27.198 where: short stacking energy: -17.908 Base-Backbone interact. energy: -0.123 local terms energy: -54.263042 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -71.715991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.715991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.715991 (E_RNA) where: Base-Base interactions energy: -29.749 where: short stacking energy: -16.597 Base-Backbone interact. energy: -0.548 local terms energy: -41.418479 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -8.072 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: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -217.088895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.088895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.088895 (E_RNA) where: Base-Base interactions energy: -137.909 where: short stacking energy: -72.024 Base-Backbone interact. energy: -0.008 local terms energy: -79.172307 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -19.510 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -209.584097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.584097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.584097 (E_RNA) where: Base-Base interactions energy: -139.186 where: short stacking energy: -57.442 Base-Backbone interact. energy: -0.104 local terms energy: -70.294025 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -197.888849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.888849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.888849 (E_RNA) where: Base-Base interactions energy: -130.751 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.003 local terms energy: -67.135100 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -195.480800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.480800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.480800 (E_RNA) where: Base-Base interactions energy: -120.180 where: short stacking energy: -58.554 Base-Backbone interact. energy: -0.011 local terms energy: -75.289486 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -151.340218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.340218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.340218 (E_RNA) where: Base-Base interactions energy: -99.304 where: short stacking energy: -33.997 Base-Backbone interact. energy: -0.163 local terms energy: -51.873549 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -6.189 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: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -96.137182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.137182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.137182 (E_RNA) where: Base-Base interactions energy: -43.051 where: short stacking energy: -19.658 Base-Backbone interact. energy: -0.142 local terms energy: -52.943880 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -8.889 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -96.352107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.352107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.352107 (E_RNA) where: Base-Base interactions energy: -61.331 where: short stacking energy: -22.643 Base-Backbone interact. energy: 0.422 local terms energy: -35.443340 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -6.924 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: 3.259 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -73.482431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.482431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.482431 (E_RNA) where: Base-Base interactions energy: -26.394 where: short stacking energy: -23.591 Base-Backbone interact. energy: -0.142 local terms energy: -46.946391 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: 0.750 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -75.412165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.412165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.412165 (E_RNA) where: Base-Base interactions energy: -19.667 where: short stacking energy: -15.823 Base-Backbone interact. energy: -0.111 local terms energy: -55.633876 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -75.120152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.120152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.120152 (E_RNA) where: Base-Base interactions energy: -23.118 where: short stacking energy: -21.881 Base-Backbone interact. energy: -0.119 local terms energy: -51.883189 where: bonds (distance) C4'-P energy: -8.405 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -6.844 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: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -211.736364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.736364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.736364 (E_RNA) where: Base-Base interactions energy: -127.694 where: short stacking energy: -61.965 Base-Backbone interact. energy: -0.002 local terms energy: -84.040216 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -211.447147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.447147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.447147 (E_RNA) where: Base-Base interactions energy: -144.023 where: short stacking energy: -54.453 Base-Backbone interact. energy: -0.110 local terms energy: -67.313796 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -188.790465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.790465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.790465 (E_RNA) where: Base-Base interactions energy: -116.247 where: short stacking energy: -55.688 Base-Backbone interact. energy: -0.086 local terms energy: -72.457203 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -170.858825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.858825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.858825 (E_RNA) where: Base-Base interactions energy: -102.817 where: short stacking energy: -52.269 Base-Backbone interact. energy: -0.003 local terms energy: -68.038981 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -12.696 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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -172.725100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.725100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.725100 (E_RNA) where: Base-Base interactions energy: -108.081 where: short stacking energy: -42.297 Base-Backbone interact. energy: -0.040 local terms energy: -64.604191 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -94.232460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.232460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.232460 (E_RNA) where: Base-Base interactions energy: -33.021 where: short stacking energy: -27.505 Base-Backbone interact. energy: -0.550 local terms energy: -60.661967 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -6.667 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: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -84.089163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.089163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.089163 (E_RNA) where: Base-Base interactions energy: -28.521 where: short stacking energy: -27.807 Base-Backbone interact. energy: -0.039 local terms energy: -55.529719 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -73.790439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.790439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.790439 (E_RNA) where: Base-Base interactions energy: -27.476 where: short stacking energy: -17.438 Base-Backbone interact. energy: -0.150 local terms energy: -46.163850 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -10.254 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: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -71.127631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.127631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.127631 (E_RNA) where: Base-Base interactions energy: -29.741 where: short stacking energy: -15.654 Base-Backbone interact. energy: 0.657 local terms energy: -42.043020 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: 5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -72.367141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.367141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.367141 (E_RNA) where: Base-Base interactions energy: -33.206 where: short stacking energy: -20.547 Base-Backbone interact. energy: -0.175 local terms energy: -38.986171 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -3.769 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -207.329629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.329629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.329629 (E_RNA) where: Base-Base interactions energy: -135.000 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.500 local terms energy: -71.830049 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -196.949781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.949781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.949781 (E_RNA) where: Base-Base interactions energy: -123.979 where: short stacking energy: -59.658 Base-Backbone interact. energy: -0.116 local terms energy: -72.855026 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -19.569 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -179.944414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.944414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.944414 (E_RNA) where: Base-Base interactions energy: -109.506 where: short stacking energy: -56.488 Base-Backbone interact. energy: -0.021 local terms energy: -70.417414 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -196.151185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.151185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.151185 (E_RNA) where: Base-Base interactions energy: -129.052 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.007 local terms energy: -67.092823 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -17.453 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -162.949611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.949611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.949611 (E_RNA) where: Base-Base interactions energy: -99.297 where: short stacking energy: -42.667 Base-Backbone interact. energy: -0.076 local terms energy: -63.576803 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -92.303950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.303950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.303950 (E_RNA) where: Base-Base interactions energy: -32.578 where: short stacking energy: -29.514 Base-Backbone interact. energy: 0.528 local terms energy: -60.254469 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -5.265 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: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -83.400118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.400118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.400118 (E_RNA) where: Base-Base interactions energy: -44.455 where: short stacking energy: -13.890 Base-Backbone interact. energy: -0.066 local terms energy: -38.879740 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -77.503882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.503882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.503882 (E_RNA) where: Base-Base interactions energy: -22.929 where: short stacking energy: -21.202 Base-Backbone interact. energy: -0.041 local terms energy: -54.533412 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -7.022 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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -80.593025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.593025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.593025 (E_RNA) where: Base-Base interactions energy: -36.684 where: short stacking energy: -16.136 Base-Backbone interact. energy: -0.391 local terms energy: -43.518704 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -2.473 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -78.677366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.677366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.677366 (E_RNA) where: Base-Base interactions energy: -23.232 where: short stacking energy: -18.380 Base-Backbone interact. energy: -0.111 local terms energy: -55.334052 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -207.431957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.431957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.431957 (E_RNA) where: Base-Base interactions energy: -132.866 where: short stacking energy: -58.936 Base-Backbone interact. energy: 0.370 local terms energy: -74.935651 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -201.182258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.182258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.182258 (E_RNA) where: Base-Base interactions energy: -124.504 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.198 local terms energy: -76.480071 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -185.183437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.183437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.183437 (E_RNA) where: Base-Base interactions energy: -122.237 where: short stacking energy: -38.967 Base-Backbone interact. energy: 0.150 local terms energy: -63.096055 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -181.791126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.791126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.791126 (E_RNA) where: Base-Base interactions energy: -115.821 where: short stacking energy: -50.697 Base-Backbone interact. energy: -0.601 local terms energy: -65.369522 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -13.068 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: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -169.990435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.990435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.990435 (E_RNA) where: Base-Base interactions energy: -107.219 where: short stacking energy: -48.654 Base-Backbone interact. energy: -0.103 local terms energy: -62.668577 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -10.913 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -85.254653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.254653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.254653 (E_RNA) where: Base-Base interactions energy: -26.212 where: short stacking energy: -26.212 Base-Backbone interact. energy: -0.085 local terms energy: -58.957393 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -2.385 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -84.511337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.511337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.511337 (E_RNA) where: Base-Base interactions energy: -36.729 where: short stacking energy: -20.602 Base-Backbone interact. energy: -0.246 local terms energy: -47.536006 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -10.243 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -79.534673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.534673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.534673 (E_RNA) where: Base-Base interactions energy: -32.926 where: short stacking energy: -21.911 Base-Backbone interact. energy: -0.211 local terms energy: -46.397845 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -6.848 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -74.803296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.803296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.803296 (E_RNA) where: Base-Base interactions energy: -29.481 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.995 local terms energy: -44.326977 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -74.468114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.468114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.468114 (E_RNA) where: Base-Base interactions energy: -24.197 where: short stacking energy: -24.477 Base-Backbone interact. energy: -0.091 local terms energy: -50.180808 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -3.317 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -214.975785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.975785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.975785 (E_RNA) where: Base-Base interactions energy: -131.339 where: short stacking energy: -66.130 Base-Backbone interact. energy: -0.010 local terms energy: -83.626585 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -204.472900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.472900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.472900 (E_RNA) where: Base-Base interactions energy: -127.150 where: short stacking energy: -62.991 Base-Backbone interact. energy: -0.002 local terms energy: -77.321433 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -192.836568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.836568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.836568 (E_RNA) where: Base-Base interactions energy: -125.127 where: short stacking energy: -48.047 Base-Backbone interact. energy: -0.079 local terms energy: -67.630543 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -15.204 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -160.085822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.085822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.085822 (E_RNA) where: Base-Base interactions energy: -92.988 where: short stacking energy: -47.866 Base-Backbone interact. energy: -0.022 local terms energy: -67.076037 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -164.445202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.445202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.445202 (E_RNA) where: Base-Base interactions energy: -96.876 where: short stacking energy: -42.424 Base-Backbone interact. energy: -0.261 local terms energy: -67.308412 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -95.611630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.611630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.611630 (E_RNA) where: Base-Base interactions energy: -45.609 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.139 local terms energy: -49.864184 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -96.823146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.823146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.823146 (E_RNA) where: Base-Base interactions energy: -42.933 where: short stacking energy: -35.025 Base-Backbone interact. energy: -0.108 local terms energy: -53.782027 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -87.988411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.988411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.988411 (E_RNA) where: Base-Base interactions energy: -34.040 where: short stacking energy: -21.459 Base-Backbone interact. energy: -0.474 local terms energy: -53.473628 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -76.628789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.628789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.628789 (E_RNA) where: Base-Base interactions energy: -28.899 where: short stacking energy: -28.858 Base-Backbone interact. energy: -0.148 local terms energy: -47.580974 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -3.367 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -73.253227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.253227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.253227 (E_RNA) where: Base-Base interactions energy: -26.337 where: short stacking energy: -17.945 Base-Backbone interact. energy: -0.145 local terms energy: -46.770912 where: bonds (distance) C4'-P energy: -9.637 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -10.289 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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -207.324790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.324790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.324790 (E_RNA) where: Base-Base interactions energy: -131.908 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.006 local terms energy: -75.411290 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -218.094496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.094496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.094496 (E_RNA) where: Base-Base interactions energy: -147.512 where: short stacking energy: -62.394 Base-Backbone interact. energy: -0.046 local terms energy: -70.536372 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -10.832 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -195.882702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.882702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.882702 (E_RNA) where: Base-Base interactions energy: -127.134 where: short stacking energy: -59.767 Base-Backbone interact. energy: 0.931 local terms energy: -69.679714 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -170.549067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.549067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.549067 (E_RNA) where: Base-Base interactions energy: -110.100 where: short stacking energy: -49.470 Base-Backbone interact. energy: -0.022 local terms energy: -60.427232 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -148.462215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.462215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.462215 (E_RNA) where: Base-Base interactions energy: -86.990 where: short stacking energy: -50.622 Base-Backbone interact. energy: -0.044 local terms energy: -61.428032 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -87.590405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.590405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.590405 (E_RNA) where: Base-Base interactions energy: -31.570 where: short stacking energy: -28.591 Base-Backbone interact. energy: -0.375 local terms energy: -55.645276 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -7.142 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -79.734064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.734064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.734064 (E_RNA) where: Base-Base interactions energy: -25.942 where: short stacking energy: -25.518 Base-Backbone interact. energy: -0.088 local terms energy: -53.703808 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -9.369 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -75.966181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.966181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.966181 (E_RNA) where: Base-Base interactions energy: -31.753 where: short stacking energy: -24.273 Base-Backbone interact. energy: -0.552 local terms energy: -43.661278 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -8.540 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -3.388 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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -74.160080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.160080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.160080 (E_RNA) where: Base-Base interactions energy: -30.860 where: short stacking energy: -20.804 Base-Backbone interact. energy: -0.921 local terms energy: -42.379311 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -3.718 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -70.233760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.233760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.233760 (E_RNA) where: Base-Base interactions energy: -22.480 where: short stacking energy: -22.480 Base-Backbone interact. energy: -0.090 local terms energy: -47.663194 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -8.136 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -216.336149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.336149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.336149 (E_RNA) where: Base-Base interactions energy: -144.341 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.106 local terms energy: -71.889305 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -207.352130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.352130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.352130 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.016 local terms energy: -77.491185 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -177.457852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.457852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.457852 (E_RNA) where: Base-Base interactions energy: -117.749 where: short stacking energy: -33.817 Base-Backbone interact. energy: 1.202 local terms energy: -60.910885 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -6.663 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -170.892886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.892886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.892886 (E_RNA) where: Base-Base interactions energy: -108.229 where: short stacking energy: -43.550 Base-Backbone interact. energy: -0.442 local terms energy: -62.222338 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -160.744478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.744478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.744478 (E_RNA) where: Base-Base interactions energy: -94.764 where: short stacking energy: -39.921 Base-Backbone interact. energy: -0.915 local terms energy: -65.064848 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -113.836589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.836589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.836589 (E_RNA) where: Base-Base interactions energy: -56.720 where: short stacking energy: -36.769 Base-Backbone interact. energy: -0.072 local terms energy: -57.045433 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -88.084622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.084622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.084622 (E_RNA) where: Base-Base interactions energy: -35.817 where: short stacking energy: -19.225 Base-Backbone interact. energy: -0.109 local terms energy: -52.158878 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -3.663 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -78.996551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.996551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.996551 (E_RNA) where: Base-Base interactions energy: -25.815 where: short stacking energy: -19.833 Base-Backbone interact. energy: -0.145 local terms energy: -53.037221 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -10.268 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -81.509725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.509725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.509725 (E_RNA) where: Base-Base interactions energy: -21.429 where: short stacking energy: -20.336 Base-Backbone interact. energy: -0.089 local terms energy: -59.991634 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -81.099712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.099712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.099712 (E_RNA) where: Base-Base interactions energy: -36.217 where: short stacking energy: -13.128 Base-Backbone interact. energy: 0.648 local terms energy: -45.530846 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: 3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -216.369644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.369644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.369644 (E_RNA) where: Base-Base interactions energy: -139.063 where: short stacking energy: -59.302 Base-Backbone interact. energy: -0.127 local terms energy: -77.180182 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -23.709 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: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -202.469338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.469338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.469338 (E_RNA) where: Base-Base interactions energy: -124.958 where: short stacking energy: -68.660 Base-Backbone interact. energy: -0.100 local terms energy: -77.411820 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -21.952 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: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -192.529846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.529846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.529846 (E_RNA) where: Base-Base interactions energy: -121.481 where: short stacking energy: -50.464 Base-Backbone interact. energy: -0.014 local terms energy: -71.035605 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -154.366305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.366305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.366305 (E_RNA) where: Base-Base interactions energy: -90.348 where: short stacking energy: -42.695 Base-Backbone interact. energy: 0.031 local terms energy: -64.048762 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -166.054352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.054352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.054352 (E_RNA) where: Base-Base interactions energy: -113.028 where: short stacking energy: -42.560 Base-Backbone interact. energy: -0.086 local terms energy: -52.939900 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -9.801 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -118.689315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.689315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.689315 (E_RNA) where: Base-Base interactions energy: -59.444 where: short stacking energy: -32.034 Base-Backbone interact. energy: -0.220 local terms energy: -59.025186 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -5.548 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: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -78.635723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.635723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.635723 (E_RNA) where: Base-Base interactions energy: -19.108 where: short stacking energy: -14.517 Base-Backbone interact. energy: -0.157 local terms energy: -59.371013 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: 0.536 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -79.358926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.358926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.358926 (E_RNA) where: Base-Base interactions energy: -22.543 where: short stacking energy: -19.502 Base-Backbone interact. energy: -0.132 local terms energy: -56.683983 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -74.902372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.902372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.902372 (E_RNA) where: Base-Base interactions energy: -28.206 where: short stacking energy: -23.404 Base-Backbone interact. energy: 0.408 local terms energy: -47.105038 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -3.233 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: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -101.699722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.699722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.699722 (E_RNA) where: Base-Base interactions energy: -48.586 where: short stacking energy: -20.944 Base-Backbone interact. energy: -0.162 local terms energy: -52.952187 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -205.657754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.657754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.657754 (E_RNA) where: Base-Base interactions energy: -131.293 where: short stacking energy: -64.080 Base-Backbone interact. energy: -0.727 local terms energy: -73.638114 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -209.396221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.396221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.396221 (E_RNA) where: Base-Base interactions energy: -145.337 where: short stacking energy: -46.915 Base-Backbone interact. energy: 1.899 local terms energy: -65.958340 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -2.507 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -186.872670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.872670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.872670 (E_RNA) where: Base-Base interactions energy: -123.005 where: short stacking energy: -54.438 Base-Backbone interact. energy: -1.290 local terms energy: -62.577066 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -163.530069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.530069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.530069 (E_RNA) where: Base-Base interactions energy: -102.794 where: short stacking energy: -46.663 Base-Backbone interact. energy: -0.492 local terms energy: -60.243492 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -151.580035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.580035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.580035 (E_RNA) where: Base-Base interactions energy: -94.266 where: short stacking energy: -42.485 Base-Backbone interact. energy: -0.033 local terms energy: -57.281109 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -14.095 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: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -107.227365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.227365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.227365 (E_RNA) where: Base-Base interactions energy: -51.810 where: short stacking energy: -28.562 Base-Backbone interact. energy: 0.248 local terms energy: -55.665366 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -87.662491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.662491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.662491 (E_RNA) where: Base-Base interactions energy: -31.884 where: short stacking energy: -31.884 Base-Backbone interact. energy: -0.018 local terms energy: -55.759848 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -88.908090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.908090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.908090 (E_RNA) where: Base-Base interactions energy: -50.240 where: short stacking energy: -24.271 Base-Backbone interact. energy: -0.393 local terms energy: -38.274966 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -2.577 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -77.748363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.748363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.748363 (E_RNA) where: Base-Base interactions energy: -25.154 where: short stacking energy: -25.154 Base-Backbone interact. energy: -1.907 local terms energy: -50.687453 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -1.313 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -75.386109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.386109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.386109 (E_RNA) where: Base-Base interactions energy: -24.706 where: short stacking energy: -19.955 Base-Backbone interact. energy: -0.121 local terms energy: -50.558495 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -191.330062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.330062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.330062 (E_RNA) where: Base-Base interactions energy: -117.833 where: short stacking energy: -59.713 Base-Backbone interact. energy: -0.048 local terms energy: -73.449017 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -206.697376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.697376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.697376 (E_RNA) where: Base-Base interactions energy: -128.749 where: short stacking energy: -61.824 Base-Backbone interact. energy: -0.003 local terms energy: -77.945473 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -208.900938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.900938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.900938 (E_RNA) where: Base-Base interactions energy: -141.457 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.131 local terms energy: -67.313805 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -160.532507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.532507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.532507 (E_RNA) where: Base-Base interactions energy: -101.154 where: short stacking energy: -49.192 Base-Backbone interact. energy: 1.413 local terms energy: -60.791480 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -12.269 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -161.455833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.455833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.455833 (E_RNA) where: Base-Base interactions energy: -111.440 where: short stacking energy: -28.457 Base-Backbone interact. energy: -0.299 local terms energy: -49.716810 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -77.328041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.328041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.328041 (E_RNA) where: Base-Base interactions energy: -20.881 where: short stacking energy: -12.585 Base-Backbone interact. energy: -0.430 local terms energy: -56.017456 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: 2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -100.052238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.052238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.052238 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -30.891 Base-Backbone interact. energy: -0.297 local terms energy: -53.283890 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -76.123075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.123075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.123075 (E_RNA) where: Base-Base interactions energy: -25.858 where: short stacking energy: -17.434 Base-Backbone interact. energy: -0.126 local terms energy: -50.139161 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: 2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -78.100046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.100046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.100046 (E_RNA) where: Base-Base interactions energy: -36.394 where: short stacking energy: -16.813 Base-Backbone interact. energy: -0.824 local terms energy: -40.882443 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: 2.245 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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -71.953953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.953953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.953953 (E_RNA) where: Base-Base interactions energy: -39.400 where: short stacking energy: -21.208 Base-Backbone interact. energy: -0.409 local terms energy: -32.144705 where: bonds (distance) C4'-P energy: -8.915 bonds (distance) P-C4' energy: -7.357 flat angles C4'-P-C4' energy: -5.633 flat angles P-C4'-P energy: -6.807 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -207.232948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.232948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.232948 (E_RNA) where: Base-Base interactions energy: -130.918 where: short stacking energy: -63.610 Base-Backbone interact. energy: -0.017 local terms energy: -76.297849 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -200.323771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.323771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.323771 (E_RNA) where: Base-Base interactions energy: -130.794 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.010 local terms energy: -69.520261 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -18.890 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: 398 Temperature: 1.000000 Total energy: -205.039224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.039224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.039224 (E_RNA) where: Base-Base interactions energy: -137.942 where: short stacking energy: -51.671 Base-Backbone interact. energy: -0.469 local terms energy: -66.627755 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -208.957098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.957098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.957098 (E_RNA) where: Base-Base interactions energy: -136.726 where: short stacking energy: -58.221 Base-Backbone interact. energy: -0.367 local terms energy: -71.863802 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -168.843248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.843248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.843248 (E_RNA) where: Base-Base interactions energy: -105.967 where: short stacking energy: -40.914 Base-Backbone interact. energy: -0.059 local terms energy: -62.817424 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -94.374816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.374816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.374816 (E_RNA) where: Base-Base interactions energy: -41.392 where: short stacking energy: -41.392 Base-Backbone interact. energy: -0.011 local terms energy: -52.971745 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -11.186 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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -86.378879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.378879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.378879 (E_RNA) where: Base-Base interactions energy: -28.054 where: short stacking energy: -28.054 Base-Backbone interact. energy: -0.012 local terms energy: -58.313452 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -2.866 tors. eta vs tors. theta energy: -11.317 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: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -81.467508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.467508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.467508 (E_RNA) where: Base-Base interactions energy: -28.487 where: short stacking energy: -23.465 Base-Backbone interact. energy: -0.029 local terms energy: -52.951999 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -5.894 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: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -88.667691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.667691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.667691 (E_RNA) where: Base-Base interactions energy: -39.646 where: short stacking energy: -19.602 Base-Backbone interact. energy: -0.493 local terms energy: -48.529328 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -9.818 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -72.954788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.954788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.954788 (E_RNA) where: Base-Base interactions energy: -27.270 where: short stacking energy: -14.895 Base-Backbone interact. energy: -0.593 local terms energy: -45.091142 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: 0.764 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: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -211.482129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.482129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.482129 (E_RNA) where: Base-Base interactions energy: -137.583 where: short stacking energy: -70.922 Base-Backbone interact. energy: 0.202 local terms energy: -74.101083 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -192.199437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.199437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.199437 (E_RNA) where: Base-Base interactions energy: -126.220 where: short stacking energy: -45.377 Base-Backbone interact. energy: -0.124 local terms energy: -65.855453 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -191.086857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.086857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.086857 (E_RNA) where: Base-Base interactions energy: -122.218 where: short stacking energy: -54.780 Base-Backbone interact. energy: -0.717 local terms energy: -68.152467 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -206.937309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.937309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.937309 (E_RNA) where: Base-Base interactions energy: -141.057 where: short stacking energy: -48.623 Base-Backbone interact. energy: -0.650 local terms energy: -65.230513 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.603 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -185.065905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.065905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.065905 (E_RNA) where: Base-Base interactions energy: -111.556 where: short stacking energy: -49.349 Base-Backbone interact. energy: -0.239 local terms energy: -73.271728 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -15.394 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: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -90.960112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.960112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.960112 (E_RNA) where: Base-Base interactions energy: -33.320 where: short stacking energy: -25.922 Base-Backbone interact. energy: -0.054 local terms energy: -57.586314 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -94.977375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.977375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.977375 (E_RNA) where: Base-Base interactions energy: -34.539 where: short stacking energy: -29.595 Base-Backbone interact. energy: -0.185 local terms energy: -60.253726 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -81.780807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.780807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.780807 (E_RNA) where: Base-Base interactions energy: -28.075 where: short stacking energy: -23.807 Base-Backbone interact. energy: -0.341 local terms energy: -53.364334 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -84.512391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.512391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.512391 (E_RNA) where: Base-Base interactions energy: -35.143 where: short stacking energy: -10.185 Base-Backbone interact. energy: -0.314 local terms energy: -49.054928 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -5.950 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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -71.636171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.636171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.636171 (E_RNA) where: Base-Base interactions energy: -22.470 where: short stacking energy: -22.470 Base-Backbone interact. energy: -0.041 local terms energy: -49.124682 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -211.381092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.381092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.381092 (E_RNA) where: Base-Base interactions energy: -131.814 where: short stacking energy: -65.013 Base-Backbone interact. energy: -0.000 local terms energy: -79.566358 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -20.097 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -190.293588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.293588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.293588 (E_RNA) where: Base-Base interactions energy: -129.213 where: short stacking energy: -55.351 Base-Backbone interact. energy: -0.517 local terms energy: -60.563295 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -196.768318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.768318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.768318 (E_RNA) where: Base-Base interactions energy: -132.000 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.604 local terms energy: -64.164372 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -184.213038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.213038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.213038 (E_RNA) where: Base-Base interactions energy: -113.726 where: short stacking energy: -48.144 Base-Backbone interact. energy: -0.451 local terms energy: -70.036171 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -167.484063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.484063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.484063 (E_RNA) where: Base-Base interactions energy: -104.964 where: short stacking energy: -51.504 Base-Backbone interact. energy: -0.198 local terms energy: -62.321998 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -89.238507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.238507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.238507 (E_RNA) where: Base-Base interactions energy: -40.218 where: short stacking energy: -21.765 Base-Backbone interact. energy: -0.255 local terms energy: -48.765084 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -90.681156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.681156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.681156 (E_RNA) where: Base-Base interactions energy: -37.580 where: short stacking energy: -31.704 Base-Backbone interact. energy: 0.436 local terms energy: -53.537089 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.356 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: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -74.504392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.504392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.504392 (E_RNA) where: Base-Base interactions energy: -30.513 where: short stacking energy: -30.513 Base-Backbone interact. energy: -0.213 local terms energy: -43.778029 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -5.627 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -81.053659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.053659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.053659 (E_RNA) where: Base-Base interactions energy: -29.768 where: short stacking energy: -28.865 Base-Backbone interact. energy: -0.116 local terms energy: -51.170118 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -88.629399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.629399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.629399 (E_RNA) where: Base-Base interactions energy: -33.085 where: short stacking energy: -33.085 Base-Backbone interact. energy: 0.775 local terms energy: -56.319544 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -204.989230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.989230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.989230 (E_RNA) where: Base-Base interactions energy: -128.360 where: short stacking energy: -62.524 Base-Backbone interact. energy: -0.004 local terms energy: -76.625504 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -17.729 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -203.457195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.457195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.457195 (E_RNA) where: Base-Base interactions energy: -128.690 where: short stacking energy: -54.416 Base-Backbone interact. energy: -0.055 local terms energy: -74.711339 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -196.510068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.510068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.510068 (E_RNA) where: Base-Base interactions energy: -129.411 where: short stacking energy: -38.391 Base-Backbone interact. energy: -0.141 local terms energy: -66.958662 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -14.083 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -182.071788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.071788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.071788 (E_RNA) where: Base-Base interactions energy: -112.786 where: short stacking energy: -43.436 Base-Backbone interact. energy: -0.067 local terms energy: -69.218807 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -157.577606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.577606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.577606 (E_RNA) where: Base-Base interactions energy: -95.726 where: short stacking energy: -51.454 Base-Backbone interact. energy: -0.745 local terms energy: -61.106883 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -8.646 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -125.034864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.034864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.034864 (E_RNA) where: Base-Base interactions energy: -69.442 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.643 local terms energy: -54.950135 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -93.615629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.615629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.615629 (E_RNA) where: Base-Base interactions energy: -45.298 where: short stacking energy: -26.988 Base-Backbone interact. energy: 0.044 local terms energy: -48.361749 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -0.648 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -79.279859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.279859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.279859 (E_RNA) where: Base-Base interactions energy: -23.657 where: short stacking energy: -19.774 Base-Backbone interact. energy: -0.165 local terms energy: -55.457225 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -80.725623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.725623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.725623 (E_RNA) where: Base-Base interactions energy: -27.930 where: short stacking energy: -25.516 Base-Backbone interact. energy: -0.007 local terms energy: -52.788695 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -79.974096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.974096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.974096 (E_RNA) where: Base-Base interactions energy: -28.584 where: short stacking energy: -22.675 Base-Backbone interact. energy: 0.013 local terms energy: -51.403193 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -207.108635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.108635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.108635 (E_RNA) where: Base-Base interactions energy: -139.415 where: short stacking energy: -52.565 Base-Backbone interact. energy: -0.030 local terms energy: -67.664116 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -198.319601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.319601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.319601 (E_RNA) where: Base-Base interactions energy: -123.076 where: short stacking energy: -57.847 Base-Backbone interact. energy: -0.074 local terms energy: -75.168933 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -16.699 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: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -206.993166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.993166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.993166 (E_RNA) where: Base-Base interactions energy: -141.229 where: short stacking energy: -42.967 Base-Backbone interact. energy: -1.498 local terms energy: -64.266150 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -9.439 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -167.795173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.795173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.795173 (E_RNA) where: Base-Base interactions energy: -98.552 where: short stacking energy: -45.076 Base-Backbone interact. energy: -0.140 local terms energy: -69.103850 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -14.033 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -149.422096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.422096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.422096 (E_RNA) where: Base-Base interactions energy: -91.784 where: short stacking energy: -27.673 Base-Backbone interact. energy: -0.125 local terms energy: -57.512944 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -5.920 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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -158.489772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.489772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.489772 (E_RNA) where: Base-Base interactions energy: -103.341 where: short stacking energy: -31.281 Base-Backbone interact. energy: -1.751 local terms energy: -53.397709 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -85.164352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.164352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.164352 (E_RNA) where: Base-Base interactions energy: -35.987 where: short stacking energy: -24.291 Base-Backbone interact. energy: 0.761 local terms energy: -49.938796 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -84.930872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.930872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.930872 (E_RNA) where: Base-Base interactions energy: -30.157 where: short stacking energy: -12.999 Base-Backbone interact. energy: 0.969 local terms energy: -55.742561 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -88.421010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.421010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.421010 (E_RNA) where: Base-Base interactions energy: -35.892 where: short stacking energy: -18.843 Base-Backbone interact. energy: -0.277 local terms energy: -52.252857 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -74.027117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.027117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.027117 (E_RNA) where: Base-Base interactions energy: -23.257 where: short stacking energy: -18.738 Base-Backbone interact. energy: -0.409 local terms energy: -50.361745 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -207.716313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.716313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.716313 (E_RNA) where: Base-Base interactions energy: -124.692 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.048 local terms energy: -82.976378 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -219.292353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.292353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.292353 (E_RNA) where: Base-Base interactions energy: -142.662 where: short stacking energy: -52.854 Base-Backbone interact. energy: -0.676 local terms energy: -75.954470 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -193.131323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.131323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.131323 (E_RNA) where: Base-Base interactions energy: -125.051 where: short stacking energy: -59.312 Base-Backbone interact. energy: -0.015 local terms energy: -68.064819 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -156.514230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.514230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.514230 (E_RNA) where: Base-Base interactions energy: -93.572 where: short stacking energy: -44.566 Base-Backbone interact. energy: -0.054 local terms energy: -62.888069 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -10.032 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: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -159.643987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.643987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.643987 (E_RNA) where: Base-Base interactions energy: -93.611 where: short stacking energy: -46.956 Base-Backbone interact. energy: -1.470 local terms energy: -64.563418 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -157.193034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.193034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.193034 (E_RNA) where: Base-Base interactions energy: -102.817 where: short stacking energy: -25.744 Base-Backbone interact. energy: -0.047 local terms energy: -54.329014 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -97.795864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.795864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.795864 (E_RNA) where: Base-Base interactions energy: -45.211 where: short stacking energy: -18.605 Base-Backbone interact. energy: -0.105 local terms energy: -52.479374 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -7.471 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: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -76.722034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.722034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.722034 (E_RNA) where: Base-Base interactions energy: -23.737 where: short stacking energy: -24.437 Base-Backbone interact. energy: -0.046 local terms energy: -52.939068 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -10.051 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -86.669684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.669684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.669684 (E_RNA) where: Base-Base interactions energy: -31.860 where: short stacking energy: -29.907 Base-Backbone interact. energy: -0.150 local terms energy: -54.660124 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -67.119598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.119598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.119598 (E_RNA) where: Base-Base interactions energy: -26.393 where: short stacking energy: -16.816 Base-Backbone interact. energy: -0.283 local terms energy: -40.443645 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: 2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -212.176002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.176002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.176002 (E_RNA) where: Base-Base interactions energy: -142.340 where: short stacking energy: -49.094 Base-Backbone interact. energy: 0.956 local terms energy: -70.791455 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -201.202279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.202279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.202279 (E_RNA) where: Base-Base interactions energy: -126.714 where: short stacking energy: -54.806 Base-Backbone interact. energy: -0.076 local terms energy: -74.411711 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -15.550 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -202.552727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.552727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.552727 (E_RNA) where: Base-Base interactions energy: -142.169 where: short stacking energy: -60.406 Base-Backbone interact. energy: -0.008 local terms energy: -60.376152 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -11.424 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -178.523239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.523239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.523239 (E_RNA) where: Base-Base interactions energy: -110.087 where: short stacking energy: -52.246 Base-Backbone interact. energy: -0.338 local terms energy: -68.097647 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -175.115963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.115963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.115963 (E_RNA) where: Base-Base interactions energy: -111.460 where: short stacking energy: -50.474 Base-Backbone interact. energy: -0.105 local terms energy: -63.550484 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -163.250641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.250641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.250641 (E_RNA) where: Base-Base interactions energy: -100.841 where: short stacking energy: -48.017 Base-Backbone interact. energy: -0.003 local terms energy: -62.405922 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -82.361567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.361567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.361567 (E_RNA) where: Base-Base interactions energy: -32.437 where: short stacking energy: -14.856 Base-Backbone interact. energy: -2.225 local terms energy: -47.699467 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -8.993 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -79.519758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.519758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.519758 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -15.768 Base-Backbone interact. energy: -0.103 local terms energy: -41.999668 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -2.273 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -72.971464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.971464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.971464 (E_RNA) where: Base-Base interactions energy: -19.142 where: short stacking energy: -19.142 Base-Backbone interact. energy: -0.411 local terms energy: -53.418094 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -72.383565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.383565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.383565 (E_RNA) where: Base-Base interactions energy: -22.921 where: short stacking energy: -8.208 Base-Backbone interact. energy: 0.180 local terms energy: -49.642035 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.521 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: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -209.164226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.164226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.164226 (E_RNA) where: Base-Base interactions energy: -137.483 where: short stacking energy: -53.517 Base-Backbone interact. energy: -0.036 local terms energy: -71.645446 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -7.148 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -213.235148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.235148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.235148 (E_RNA) where: Base-Base interactions energy: -137.698 where: short stacking energy: -56.550 Base-Backbone interact. energy: -0.008 local terms energy: -75.528921 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -10.609 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: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -199.711379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.711379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.711379 (E_RNA) where: Base-Base interactions energy: -127.665 where: short stacking energy: -53.372 Base-Backbone interact. energy: -0.508 local terms energy: -71.538900 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -14.713 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -193.126276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.126276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.126276 (E_RNA) where: Base-Base interactions energy: -119.262 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.001 local terms energy: -73.863211 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -23.344 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: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -168.743642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.743642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.743642 (E_RNA) where: Base-Base interactions energy: -100.414 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.029 local terms energy: -68.300186 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -13.505 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -170.616618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.616618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.616618 (E_RNA) where: Base-Base interactions energy: -103.656 where: short stacking energy: -46.062 Base-Backbone interact. energy: -0.067 local terms energy: -66.893469 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -13.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -82.522483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.522483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.522483 (E_RNA) where: Base-Base interactions energy: -26.704 where: short stacking energy: -26.704 Base-Backbone interact. energy: -0.050 local terms energy: -55.768545 where: bonds (distance) C4'-P energy: -9.918 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -126.345039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.345039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.345039 (E_RNA) where: Base-Base interactions energy: -68.846 where: short stacking energy: -23.228 Base-Backbone interact. energy: -0.656 local terms energy: -56.842460 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -2.505 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -69.224210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.224210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.224210 (E_RNA) where: Base-Base interactions energy: -23.777 where: short stacking energy: -15.928 Base-Backbone interact. energy: -0.183 local terms energy: -45.265146 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -6.778 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: 2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -69.798762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.798762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.798762 (E_RNA) where: Base-Base interactions energy: -16.805 where: short stacking energy: -12.314 Base-Backbone interact. energy: -0.045 local terms energy: -52.947973 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -209.738010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.738010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.738010 (E_RNA) where: Base-Base interactions energy: -132.330 where: short stacking energy: -60.100 Base-Backbone interact. energy: -0.095 local terms energy: -77.313064 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -200.802653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.802653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.802653 (E_RNA) where: Base-Base interactions energy: -134.700 where: short stacking energy: -46.706 Base-Backbone interact. energy: -0.826 local terms energy: -65.277024 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -5.211 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: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -185.416108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.416108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.416108 (E_RNA) where: Base-Base interactions energy: -112.189 where: short stacking energy: -55.509 Base-Backbone interact. energy: -0.049 local terms energy: -73.177903 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -179.720504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.720504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.720504 (E_RNA) where: Base-Base interactions energy: -116.247 where: short stacking energy: -53.430 Base-Backbone interact. energy: -0.007 local terms energy: -63.466991 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -12.935 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -154.274395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.274395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.274395 (E_RNA) where: Base-Base interactions energy: -88.202 where: short stacking energy: -40.053 Base-Backbone interact. energy: -0.012 local terms energy: -66.059915 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -161.779126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.779126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.779126 (E_RNA) where: Base-Base interactions energy: -94.352 where: short stacking energy: -46.838 Base-Backbone interact. energy: -0.106 local terms energy: -67.321042 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -113.134274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.134274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.134274 (E_RNA) where: Base-Base interactions energy: -65.214 where: short stacking energy: -31.545 Base-Backbone interact. energy: -0.363 local terms energy: -47.556739 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -80.588586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.588586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.588586 (E_RNA) where: Base-Base interactions energy: -25.701 where: short stacking energy: -20.173 Base-Backbone interact. energy: -0.260 local terms energy: -54.627599 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -72.223583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.223583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.223583 (E_RNA) where: Base-Base interactions energy: -33.289 where: short stacking energy: -24.070 Base-Backbone interact. energy: 1.406 local terms energy: -40.340686 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -77.911086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.911086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.911086 (E_RNA) where: Base-Base interactions energy: -27.323 where: short stacking energy: -26.295 Base-Backbone interact. energy: -0.170 local terms energy: -50.417569 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -220.677451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.677451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.677451 (E_RNA) where: Base-Base interactions energy: -137.051 where: short stacking energy: -59.562 Base-Backbone interact. energy: 0.022 local terms energy: -83.647911 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -196.233799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.233799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.233799 (E_RNA) where: Base-Base interactions energy: -123.789 where: short stacking energy: -57.683 Base-Backbone interact. energy: -0.440 local terms energy: -72.005241 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -186.413753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.413753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.413753 (E_RNA) where: Base-Base interactions energy: -123.865 where: short stacking energy: -41.630 Base-Backbone interact. energy: -0.077 local terms energy: -62.472196 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -182.531632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.531632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.531632 (E_RNA) where: Base-Base interactions energy: -124.034 where: short stacking energy: -51.922 Base-Backbone interact. energy: -0.117 local terms energy: -58.380917 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -10.881 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -194.180270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.180270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.180270 (E_RNA) where: Base-Base interactions energy: -118.508 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.001 local terms energy: -75.671949 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -106.920394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.920394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.920394 (E_RNA) where: Base-Base interactions energy: -49.907 where: short stacking energy: -33.849 Base-Backbone interact. energy: -0.153 local terms energy: -56.860511 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -171.076134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.076134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.076134 (E_RNA) where: Base-Base interactions energy: -102.774 where: short stacking energy: -56.014 Base-Backbone interact. energy: -0.229 local terms energy: -68.073673 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -93.234955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.234955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.234955 (E_RNA) where: Base-Base interactions energy: -40.900 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.018 local terms energy: -52.317207 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -0.199 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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -76.172879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.172879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.172879 (E_RNA) where: Base-Base interactions energy: -26.223 where: short stacking energy: -15.892 Base-Backbone interact. energy: -0.164 local terms energy: -49.785612 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -75.067948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.067948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.067948 (E_RNA) where: Base-Base interactions energy: -20.411 where: short stacking energy: -20.411 Base-Backbone interact. energy: -0.028 local terms energy: -54.629166 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -9.176 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -220.320804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.320804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.320804 (E_RNA) where: Base-Base interactions energy: -140.357 where: short stacking energy: -57.059 Base-Backbone interact. energy: -0.017 local terms energy: -79.946536 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -21.175 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: 408 Temperature: 0.950000 Total energy: -199.756978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.756978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.756978 (E_RNA) where: Base-Base interactions energy: -127.289 where: short stacking energy: -62.834 Base-Backbone interact. energy: -0.003 local terms energy: -72.465237 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -189.641492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.641492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.641492 (E_RNA) where: Base-Base interactions energy: -119.749 where: short stacking energy: -54.613 Base-Backbone interact. energy: 0.184 local terms energy: -70.077448 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -160.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.144312 (E_RNA) where: Base-Base interactions energy: -96.508 where: short stacking energy: -48.817 Base-Backbone interact. energy: 1.392 local terms energy: -65.028180 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -104.362047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.362047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.362047 (E_RNA) where: Base-Base interactions energy: -60.223 where: short stacking energy: -24.241 Base-Backbone interact. energy: -0.163 local terms energy: -43.975641 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: 3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -159.065977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.065977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.065977 (E_RNA) where: Base-Base interactions energy: -103.445 where: short stacking energy: -43.849 Base-Backbone interact. energy: -0.042 local terms energy: -55.578408 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -9.231 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -158.730740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.730740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.730740 (E_RNA) where: Base-Base interactions energy: -96.146 where: short stacking energy: -46.145 Base-Backbone interact. energy: -0.203 local terms energy: -62.381453 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -9.165 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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -71.368303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.368303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.368303 (E_RNA) where: Base-Base interactions energy: -20.905 where: short stacking energy: -20.673 Base-Backbone interact. energy: -0.109 local terms energy: -50.354131 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -8.285 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -83.983595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.983595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.983595 (E_RNA) where: Base-Base interactions energy: -36.983 where: short stacking energy: -25.809 Base-Backbone interact. energy: 0.889 local terms energy: -47.889811 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -9.523 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: 0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -71.891238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.891238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.891238 (E_RNA) where: Base-Base interactions energy: -33.822 where: short stacking energy: -14.133 Base-Backbone interact. energy: -0.394 local terms energy: -37.674953 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -11.165 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: 1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -218.685833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.685833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.685833 (E_RNA) where: Base-Base interactions energy: -136.633 where: short stacking energy: -56.995 Base-Backbone interact. energy: -0.003 local terms energy: -82.049857 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -22.346 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -207.132249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.132249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.132249 (E_RNA) where: Base-Base interactions energy: -138.078 where: short stacking energy: -49.563 Base-Backbone interact. energy: -1.797 local terms energy: -67.256958 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -190.469567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.469567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.469567 (E_RNA) where: Base-Base interactions energy: -123.700 where: short stacking energy: -59.386 Base-Backbone interact. energy: -0.002 local terms energy: -66.767338 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -166.548431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.548431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.548431 (E_RNA) where: Base-Base interactions energy: -97.162 where: short stacking energy: -49.972 Base-Backbone interact. energy: -0.116 local terms energy: -69.269815 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -13.405 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -92.903906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.903906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.903906 (E_RNA) where: Base-Base interactions energy: -34.435 where: short stacking energy: -32.125 Base-Backbone interact. energy: -1.166 local terms energy: -57.303043 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -9.143 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -167.894553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.894553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.894553 (E_RNA) where: Base-Base interactions energy: -101.312 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.065 local terms energy: -66.518246 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -14.845 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: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -150.146745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.146745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.146745 (E_RNA) where: Base-Base interactions energy: -96.337 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.135 local terms energy: -53.674220 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -10.148 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -78.183472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.183472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.183472 (E_RNA) where: Base-Base interactions energy: -35.217 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.118 local terms energy: -42.848425 where: bonds (distance) C4'-P energy: -8.232 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -77.669326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.669326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.669326 (E_RNA) where: Base-Base interactions energy: -36.428 where: short stacking energy: -21.438 Base-Backbone interact. energy: 0.056 local terms energy: -41.296799 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -73.730275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.730275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.730275 (E_RNA) where: Base-Base interactions energy: -28.348 where: short stacking energy: -18.867 Base-Backbone interact. energy: 0.574 local terms energy: -45.955624 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -5.408 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: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -201.496583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.496583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.496583 (E_RNA) where: Base-Base interactions energy: -129.270 where: short stacking energy: -48.960 Base-Backbone interact. energy: -0.163 local terms energy: -72.064293 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -211.447138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.447138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.447138 (E_RNA) where: Base-Base interactions energy: -140.877 where: short stacking energy: -46.200 Base-Backbone interact. energy: -0.686 local terms energy: -69.883663 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -191.860387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.860387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.860387 (E_RNA) where: Base-Base interactions energy: -127.695 where: short stacking energy: -58.733 Base-Backbone interact. energy: -0.120 local terms energy: -64.045042 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -19.680 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -165.329835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.329835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.329835 (E_RNA) where: Base-Base interactions energy: -99.699 where: short stacking energy: -47.509 Base-Backbone interact. energy: -0.404 local terms energy: -65.227179 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -178.730567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.730567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.730567 (E_RNA) where: Base-Base interactions energy: -109.200 where: short stacking energy: -49.117 Base-Backbone interact. energy: -0.235 local terms energy: -69.295436 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -15.400 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: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -88.262619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.262619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.262619 (E_RNA) where: Base-Base interactions energy: -34.755 where: short stacking energy: -33.049 Base-Backbone interact. energy: -0.105 local terms energy: -53.402178 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -151.203746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.203746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.203746 (E_RNA) where: Base-Base interactions energy: -100.200 where: short stacking energy: -38.108 Base-Backbone interact. energy: -0.377 local terms energy: -50.627226 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -10.141 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: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -80.625856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.625856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.625856 (E_RNA) where: Base-Base interactions energy: -30.701 where: short stacking energy: -30.006 Base-Backbone interact. energy: 1.203 local terms energy: -51.128121 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -0.910 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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -81.987358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.987358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.987358 (E_RNA) where: Base-Base interactions energy: -26.642 where: short stacking energy: -18.381 Base-Backbone interact. energy: -0.340 local terms energy: -55.005333 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -66.908560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.908560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.908560 (E_RNA) where: Base-Base interactions energy: -18.561 where: short stacking energy: -17.312 Base-Backbone interact. energy: -0.097 local terms energy: -48.250771 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.090 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: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -205.175387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.175387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.175387 (E_RNA) where: Base-Base interactions energy: -134.253 where: short stacking energy: -67.180 Base-Backbone interact. energy: 0.040 local terms energy: -70.962466 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -17.862 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -199.658935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.658935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.658935 (E_RNA) where: Base-Base interactions energy: -123.284 where: short stacking energy: -50.538 Base-Backbone interact. energy: -0.078 local terms energy: -76.297881 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -207.824333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.824333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.824333 (E_RNA) where: Base-Base interactions energy: -135.974 where: short stacking energy: -66.271 Base-Backbone interact. energy: -0.040 local terms energy: -71.810558 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -181.268551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.268551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.268551 (E_RNA) where: Base-Base interactions energy: -116.501 where: short stacking energy: -51.794 Base-Backbone interact. energy: -0.927 local terms energy: -63.840137 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -7.896 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -168.545379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.545379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.545379 (E_RNA) where: Base-Base interactions energy: -105.773 where: short stacking energy: -33.436 Base-Backbone interact. energy: -0.242 local terms energy: -62.530641 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -170.917204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.917204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.917204 (E_RNA) where: Base-Base interactions energy: -114.809 where: short stacking energy: -40.025 Base-Backbone interact. energy: -0.272 local terms energy: -55.836114 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -8.537 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: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -83.805636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.805636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.805636 (E_RNA) where: Base-Base interactions energy: -34.728 where: short stacking energy: -25.329 Base-Backbone interact. energy: -0.096 local terms energy: -48.981686 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -10.216 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -91.741526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.741526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.741526 (E_RNA) where: Base-Base interactions energy: -47.982 where: short stacking energy: -22.953 Base-Backbone interact. energy: 1.140 local terms energy: -44.898677 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -7.226 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -69.891805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.891805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.891805 (E_RNA) where: Base-Base interactions energy: -19.471 where: short stacking energy: -19.471 Base-Backbone interact. energy: 0.610 local terms energy: -51.030833 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -9.239 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: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -72.470878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.470878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.470878 (E_RNA) where: Base-Base interactions energy: -23.887 where: short stacking energy: -23.887 Base-Backbone interact. energy: -0.003 local terms energy: -48.580777 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -3.373 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -199.445721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.445721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.445721 (E_RNA) where: Base-Base interactions energy: -123.946 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.069 local terms energy: -75.430246 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -214.761441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.761441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.761441 (E_RNA) where: Base-Base interactions energy: -137.182 where: short stacking energy: -66.315 Base-Backbone interact. energy: -0.281 local terms energy: -77.297794 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -19.034 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -204.907113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.907113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.907113 (E_RNA) where: Base-Base interactions energy: -149.978 where: short stacking energy: -48.959 Base-Backbone interact. energy: -1.409 local terms energy: -53.519350 where: bonds (distance) C4'-P energy: -7.570 bonds (distance) P-C4' energy: -10.574 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -15.893 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -154.451754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.451754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.451754 (E_RNA) where: Base-Base interactions energy: -97.989 where: short stacking energy: -45.958 Base-Backbone interact. energy: -1.683 local terms energy: -54.779758 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -9.368 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -174.509652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.509652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.509652 (E_RNA) where: Base-Base interactions energy: -113.990 where: short stacking energy: -40.736 Base-Backbone interact. energy: -0.903 local terms energy: -59.617067 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -146.091104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.091104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.091104 (E_RNA) where: Base-Base interactions energy: -92.718 where: short stacking energy: -39.437 Base-Backbone interact. energy: -0.064 local terms energy: -53.308675 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -98.039088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.039088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.039088 (E_RNA) where: Base-Base interactions energy: -47.866 where: short stacking energy: -29.587 Base-Backbone interact. energy: 1.224 local terms energy: -51.396774 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -8.523 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -81.585632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.585632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.585632 (E_RNA) where: Base-Base interactions energy: -31.872 where: short stacking energy: -21.231 Base-Backbone interact. energy: -0.052 local terms energy: -49.661399 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -9.010 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -71.036904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.036904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.036904 (E_RNA) where: Base-Base interactions energy: -31.462 where: short stacking energy: -19.523 Base-Backbone interact. energy: 0.560 local terms energy: -40.134599 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -6.054 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: 2.392 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -71.835278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.835278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.835278 (E_RNA) where: Base-Base interactions energy: -21.251 where: short stacking energy: -20.453 Base-Backbone interact. energy: -0.137 local terms energy: -50.447274 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -6.965 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -202.620093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.620093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.620093 (E_RNA) where: Base-Base interactions energy: -123.821 where: short stacking energy: -55.503 Base-Backbone interact. energy: -0.654 local terms energy: -78.145096 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -16.881 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: 413 Temperature: 0.950000 Total energy: -215.155100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.155100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.155100 (E_RNA) where: Base-Base interactions energy: -147.236 where: short stacking energy: -49.265 Base-Backbone interact. energy: -0.466 local terms energy: -67.453686 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -13.834 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -199.722843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.722843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.722843 (E_RNA) where: Base-Base interactions energy: -136.756 where: short stacking energy: -66.613 Base-Backbone interact. energy: 0.096 local terms energy: -63.062408 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -185.212236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.212236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.212236 (E_RNA) where: Base-Base interactions energy: -123.214 where: short stacking energy: -39.439 Base-Backbone interact. energy: -1.669 local terms energy: -60.329503 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -3.171 tors. eta vs tors. theta energy: -12.661 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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -166.462033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.462033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.462033 (E_RNA) where: Base-Base interactions energy: -98.619 where: short stacking energy: -47.527 Base-Backbone interact. energy: -0.316 local terms energy: -67.527024 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -168.798883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.798883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.798883 (E_RNA) where: Base-Base interactions energy: -117.058 where: short stacking energy: -48.963 Base-Backbone interact. energy: -0.076 local terms energy: -51.664278 where: bonds (distance) C4'-P energy: -7.454 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -3.492 tors. eta vs tors. theta energy: -13.020 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -82.086783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.086783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.086783 (E_RNA) where: Base-Base interactions energy: -31.577 where: short stacking energy: -25.824 Base-Backbone interact. energy: -0.116 local terms energy: -50.393477 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -11.684 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -78.790530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.790530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.790530 (E_RNA) where: Base-Base interactions energy: -24.242 where: short stacking energy: -24.242 Base-Backbone interact. energy: -0.240 local terms energy: -54.308651 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -6.927 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -90.145990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.145990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.145990 (E_RNA) where: Base-Base interactions energy: -40.881 where: short stacking energy: -23.254 Base-Backbone interact. energy: 0.352 local terms energy: -49.616841 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -75.189424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.189424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.189424 (E_RNA) where: Base-Base interactions energy: -26.867 where: short stacking energy: -14.939 Base-Backbone interact. energy: -0.279 local terms energy: -48.043829 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: 6.060 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: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -214.983484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.983484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.983484 (E_RNA) where: Base-Base interactions energy: -147.654 where: short stacking energy: -46.836 Base-Backbone interact. energy: 0.176 local terms energy: -67.505609 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -216.128354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128354 (E_RNA) where: Base-Base interactions energy: -146.944 where: short stacking energy: -62.207 Base-Backbone interact. energy: -0.042 local terms energy: -69.142111 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -16.905 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -201.250506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.250506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.250506 (E_RNA) where: Base-Base interactions energy: -139.839 where: short stacking energy: -37.687 Base-Backbone interact. energy: -0.801 local terms energy: -60.610378 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -7.204 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -192.474633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.474633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.474633 (E_RNA) where: Base-Base interactions energy: -124.781 where: short stacking energy: -61.778 Base-Backbone interact. energy: 0.448 local terms energy: -68.141302 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -9.577 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -175.544081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.544081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.544081 (E_RNA) where: Base-Base interactions energy: -111.067 where: short stacking energy: -50.063 Base-Backbone interact. energy: -0.026 local terms energy: -64.450735 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -171.320591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.320591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.320591 (E_RNA) where: Base-Base interactions energy: -101.359 where: short stacking energy: -43.932 Base-Backbone interact. energy: 0.329 local terms energy: -70.291130 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -108.792091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.792091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.792091 (E_RNA) where: Base-Base interactions energy: -57.260 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.217 local terms energy: -51.315528 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -8.110 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -71.743280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.743280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.743280 (E_RNA) where: Base-Base interactions energy: -22.304 where: short stacking energy: -22.304 Base-Backbone interact. energy: -0.023 local terms energy: -49.415942 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -76.339155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.339155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.339155 (E_RNA) where: Base-Base interactions energy: -29.000 where: short stacking energy: -15.588 Base-Backbone interact. energy: -0.567 local terms energy: -46.771807 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: 3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -75.234765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.234765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.234765 (E_RNA) where: Base-Base interactions energy: -27.821 where: short stacking energy: -16.527 Base-Backbone interact. energy: -0.215 local terms energy: -47.198528 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -218.309351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.309351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.309351 (E_RNA) where: Base-Base interactions energy: -146.971 where: short stacking energy: -46.922 Base-Backbone interact. energy: -0.132 local terms energy: -71.206179 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -192.987504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.987504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.987504 (E_RNA) where: Base-Base interactions energy: -124.531 where: short stacking energy: -50.771 Base-Backbone interact. energy: -0.410 local terms energy: -68.046819 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -13.256 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -212.674409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.674409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.674409 (E_RNA) where: Base-Base interactions energy: -140.328 where: short stacking energy: -58.033 Base-Backbone interact. energy: -0.449 local terms energy: -71.897353 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -14.713 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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -185.943238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.943238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.943238 (E_RNA) where: Base-Base interactions energy: -116.675 where: short stacking energy: -45.902 Base-Backbone interact. energy: -0.184 local terms energy: -69.083971 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -13.526 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -163.234218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.234218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.234218 (E_RNA) where: Base-Base interactions energy: -104.245 where: short stacking energy: -37.282 Base-Backbone interact. energy: 1.146 local terms energy: -60.135434 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -164.120189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.120189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.120189 (E_RNA) where: Base-Base interactions energy: -107.984 where: short stacking energy: -44.384 Base-Backbone interact. energy: 2.988 local terms energy: -59.124106 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -96.826817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.826817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.826817 (E_RNA) where: Base-Base interactions energy: -46.944 where: short stacking energy: -28.716 Base-Backbone interact. energy: -0.060 local terms energy: -49.823073 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -2.837 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -87.113843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.113843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.113843 (E_RNA) where: Base-Base interactions energy: -39.473 where: short stacking energy: -20.692 Base-Backbone interact. energy: -0.121 local terms energy: -47.520419 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -2.822 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -73.520090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.520090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.520090 (E_RNA) where: Base-Base interactions energy: -31.442 where: short stacking energy: -15.004 Base-Backbone interact. energy: -0.300 local terms energy: -41.777931 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -7.408 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: 5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -69.783530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.783530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.783530 (E_RNA) where: Base-Base interactions energy: -25.581 where: short stacking energy: -23.969 Base-Backbone interact. energy: -0.169 local terms energy: -44.034285 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: 0.413 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -200.307060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.307060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.307060 (E_RNA) where: Base-Base interactions energy: -136.102 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.635 local terms energy: -63.569874 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -204.237327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.237327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.237327 (E_RNA) where: Base-Base interactions energy: -136.946 where: short stacking energy: -51.081 Base-Backbone interact. energy: -0.002 local terms energy: -67.288640 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -16.241 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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -205.251193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.251193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.251193 (E_RNA) where: Base-Base interactions energy: -137.104 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.048 local terms energy: -68.098957 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -178.028557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.028557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.028557 (E_RNA) where: Base-Base interactions energy: -106.799 where: short stacking energy: -46.788 Base-Backbone interact. energy: -0.587 local terms energy: -70.642044 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -161.162057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.162057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.162057 (E_RNA) where: Base-Base interactions energy: -92.908 where: short stacking energy: -32.949 Base-Backbone interact. energy: -1.626 local terms energy: -66.628317 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -152.366041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.366041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.366041 (E_RNA) where: Base-Base interactions energy: -94.837 where: short stacking energy: -48.653 Base-Backbone interact. energy: -0.104 local terms energy: -57.425551 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -8.723 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -91.291788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.291788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.291788 (E_RNA) where: Base-Base interactions energy: -39.933 where: short stacking energy: -24.274 Base-Backbone interact. energy: -0.263 local terms energy: -51.096017 where: bonds (distance) C4'-P energy: -11.467 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -4.114 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: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -81.256192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.256192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.256192 (E_RNA) where: Base-Base interactions energy: -21.254 where: short stacking energy: -18.271 Base-Backbone interact. energy: -0.103 local terms energy: -59.899193 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -72.358889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.358889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.358889 (E_RNA) where: Base-Base interactions energy: -33.281 where: short stacking energy: -12.429 Base-Backbone interact. energy: -0.664 local terms energy: -38.413960 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: 1.451 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -73.504012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.504012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.504012 (E_RNA) where: Base-Base interactions energy: -20.571 where: short stacking energy: -20.447 Base-Backbone interact. energy: -0.028 local terms energy: -52.904837 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -2.343 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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -190.165563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.165563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.165563 (E_RNA) where: Base-Base interactions energy: -125.346 where: short stacking energy: -41.090 Base-Backbone interact. energy: -0.134 local terms energy: -64.685580 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -202.810249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.810249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.810249 (E_RNA) where: Base-Base interactions energy: -122.917 where: short stacking energy: -62.786 Base-Backbone interact. energy: -0.004 local terms energy: -79.888771 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -18.504 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -208.174241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.174241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.174241 (E_RNA) where: Base-Base interactions energy: -135.867 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.020 local terms energy: -72.286987 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -168.096052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.096052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.096052 (E_RNA) where: Base-Base interactions energy: -101.606 where: short stacking energy: -39.606 Base-Backbone interact. energy: -1.207 local terms energy: -65.282592 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -165.394808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.394808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.394808 (E_RNA) where: Base-Base interactions energy: -104.323 where: short stacking energy: -42.833 Base-Backbone interact. energy: -1.228 local terms energy: -59.843194 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -92.298012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.298012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.298012 (E_RNA) where: Base-Base interactions energy: -39.938 where: short stacking energy: -37.047 Base-Backbone interact. energy: -0.230 local terms energy: -52.130137 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -6.470 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -152.619600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.619600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.619600 (E_RNA) where: Base-Base interactions energy: -83.920 where: short stacking energy: -44.366 Base-Backbone interact. energy: -0.017 local terms energy: -68.683006 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -74.777095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.777095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.777095 (E_RNA) where: Base-Base interactions energy: -26.062 where: short stacking energy: -22.504 Base-Backbone interact. energy: -0.264 local terms energy: -48.450289 where: bonds (distance) C4'-P energy: -6.940 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -69.783529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.783529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.783529 (E_RNA) where: Base-Base interactions energy: -32.922 where: short stacking energy: -26.230 Base-Backbone interact. energy: -0.175 local terms energy: -36.686253 where: bonds (distance) C4'-P energy: -6.093 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -7.306 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -69.241956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.241956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.241956 (E_RNA) where: Base-Base interactions energy: -27.368 where: short stacking energy: -13.620 Base-Backbone interact. energy: -0.128 local terms energy: -41.745631 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -204.759827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.759827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.759827 (E_RNA) where: Base-Base interactions energy: -132.386 where: short stacking energy: -61.782 Base-Backbone interact. energy: -0.005 local terms energy: -72.369132 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -189.028437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.028437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.028437 (E_RNA) where: Base-Base interactions energy: -119.217 where: short stacking energy: -44.927 Base-Backbone interact. energy: -0.186 local terms energy: -69.624809 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -205.614123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.614123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.614123 (E_RNA) where: Base-Base interactions energy: -137.893 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.036 local terms energy: -67.684234 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -17.297 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -195.664956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.664956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.664956 (E_RNA) where: Base-Base interactions energy: -129.970 where: short stacking energy: -51.149 Base-Backbone interact. energy: -0.311 local terms energy: -65.384516 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -163.340108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.340108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.340108 (E_RNA) where: Base-Base interactions energy: -101.102 where: short stacking energy: -49.710 Base-Backbone interact. energy: -0.013 local terms energy: -62.225807 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -13.905 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: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -121.129857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.129857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.129857 (E_RNA) where: Base-Base interactions energy: -59.728 where: short stacking energy: -32.568 Base-Backbone interact. energy: -0.000 local terms energy: -61.401763 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -13.062 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -150.290063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.290063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.290063 (E_RNA) where: Base-Base interactions energy: -94.662 where: short stacking energy: -52.401 Base-Backbone interact. energy: 0.707 local terms energy: -56.334920 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -7.976 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -79.203134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.203134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.203134 (E_RNA) where: Base-Base interactions energy: -24.262 where: short stacking energy: -21.976 Base-Backbone interact. energy: -0.293 local terms energy: -54.648393 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -79.753846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.753846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.753846 (E_RNA) where: Base-Base interactions energy: -26.733 where: short stacking energy: -20.682 Base-Backbone interact. energy: -2.252 local terms energy: -50.768282 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -8.792 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -66.992674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.992674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.992674 (E_RNA) where: Base-Base interactions energy: -29.492 where: short stacking energy: -9.200 Base-Backbone interact. energy: -0.230 local terms energy: -37.270369 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -9.918 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -209.390542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.390542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.390542 (E_RNA) where: Base-Base interactions energy: -135.640 where: short stacking energy: -66.547 Base-Backbone interact. energy: -0.001 local terms energy: -73.749854 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -16.884 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -202.281297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.281297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.281297 (E_RNA) where: Base-Base interactions energy: -136.319 where: short stacking energy: -53.869 Base-Backbone interact. energy: 0.131 local terms energy: -66.093091 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -212.032019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.032019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.032019 (E_RNA) where: Base-Base interactions energy: -134.483 where: short stacking energy: -58.869 Base-Backbone interact. energy: -0.001 local terms energy: -77.548233 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -195.952406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.952406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.952406 (E_RNA) where: Base-Base interactions energy: -121.049 where: short stacking energy: -59.292 Base-Backbone interact. energy: -0.008 local terms energy: -74.895906 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -173.685913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.685913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.685913 (E_RNA) where: Base-Base interactions energy: -101.716 where: short stacking energy: -57.848 Base-Backbone interact. energy: -0.020 local terms energy: -71.950088 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -170.438207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.438207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.438207 (E_RNA) where: Base-Base interactions energy: -104.964 where: short stacking energy: -46.308 Base-Backbone interact. energy: -0.349 local terms energy: -65.125284 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -13.017 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -93.078155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.078155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.078155 (E_RNA) where: Base-Base interactions energy: -40.108 where: short stacking energy: -19.701 Base-Backbone interact. energy: -0.670 local terms energy: -52.300261 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -79.465559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.465559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.465559 (E_RNA) where: Base-Base interactions energy: -31.263 where: short stacking energy: -13.290 Base-Backbone interact. energy: -0.453 local terms energy: -47.749318 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -10.274 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: 2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -84.475600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.475600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.475600 (E_RNA) where: Base-Base interactions energy: -32.153 where: short stacking energy: -18.203 Base-Backbone interact. energy: -0.194 local terms energy: -52.128586 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -11.231 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -81.749388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.749388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.749388 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -19.250 Base-Backbone interact. energy: -0.331 local terms energy: -43.965369 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -2.423 tors. eta vs tors. theta energy: 2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -217.299382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.299382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.299382 (E_RNA) where: Base-Base interactions energy: -139.864 where: short stacking energy: -65.801 Base-Backbone interact. energy: 0.502 local terms energy: -77.937091 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -19.294 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -198.046027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.046027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.046027 (E_RNA) where: Base-Base interactions energy: -128.464 where: short stacking energy: -51.182 Base-Backbone interact. energy: -0.605 local terms energy: -68.977253 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -12.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -198.558197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.558197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.558197 (E_RNA) where: Base-Base interactions energy: -123.537 where: short stacking energy: -52.046 Base-Backbone interact. energy: -0.031 local terms energy: -74.990053 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -9.083 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -183.247792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.247792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.247792 (E_RNA) where: Base-Base interactions energy: -111.788 where: short stacking energy: -39.884 Base-Backbone interact. energy: -0.232 local terms energy: -71.227771 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -162.546357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.546357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.546357 (E_RNA) where: Base-Base interactions energy: -98.342 where: short stacking energy: -50.702 Base-Backbone interact. energy: -0.005 local terms energy: -64.199515 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -16.660 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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -156.127372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.127372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.127372 (E_RNA) where: Base-Base interactions energy: -100.730 where: short stacking energy: -43.353 Base-Backbone interact. energy: -0.043 local terms energy: -55.355253 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -95.072990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.072990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.072990 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -30.947 Base-Backbone interact. energy: -0.008 local terms energy: -57.606403 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -6.201 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: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -85.551083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.551083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.551083 (E_RNA) where: Base-Base interactions energy: -34.176 where: short stacking energy: -23.720 Base-Backbone interact. energy: 0.815 local terms energy: -52.189354 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -9.382 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -5.164 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: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -80.636168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.636168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.636168 (E_RNA) where: Base-Base interactions energy: -22.138 where: short stacking energy: -19.093 Base-Backbone interact. energy: -0.468 local terms energy: -58.030149 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -5.982 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -75.780766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.780766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.780766 (E_RNA) where: Base-Base interactions energy: -24.580 where: short stacking energy: -23.205 Base-Backbone interact. energy: -0.243 local terms energy: -50.957827 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -214.615185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.615185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.615185 (E_RNA) where: Base-Base interactions energy: -142.285 where: short stacking energy: -63.996 Base-Backbone interact. energy: -0.082 local terms energy: -72.248083 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -16.276 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: 421 Temperature: 0.950000 Total energy: -220.491796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.491796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.491796 (E_RNA) where: Base-Base interactions energy: -141.628 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.035 local terms energy: -78.828164 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -191.454013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.454013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.454013 (E_RNA) where: Base-Base interactions energy: -119.749 where: short stacking energy: -53.128 Base-Backbone interact. energy: -0.141 local terms energy: -71.564352 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -172.822533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.822533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.822533 (E_RNA) where: Base-Base interactions energy: -112.721 where: short stacking energy: -52.922 Base-Backbone interact. energy: -0.008 local terms energy: -60.092862 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -182.508509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.508509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.508509 (E_RNA) where: Base-Base interactions energy: -108.870 where: short stacking energy: -47.585 Base-Backbone interact. energy: -0.684 local terms energy: -72.954877 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -174.336147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.336147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.336147 (E_RNA) where: Base-Base interactions energy: -106.145 where: short stacking energy: -40.429 Base-Backbone interact. energy: -0.026 local terms energy: -68.164777 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -93.501887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.501887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.501887 (E_RNA) where: Base-Base interactions energy: -49.249 where: short stacking energy: -18.571 Base-Backbone interact. energy: -0.429 local terms energy: -43.823510 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -0.384 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -94.217910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.217910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.217910 (E_RNA) where: Base-Base interactions energy: -47.352 where: short stacking energy: -29.920 Base-Backbone interact. energy: -0.265 local terms energy: -46.600504 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -8.158 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -70.408112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.408112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.408112 (E_RNA) where: Base-Base interactions energy: -23.143 where: short stacking energy: -21.703 Base-Backbone interact. energy: -0.115 local terms energy: -47.149707 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -74.229701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.229701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.229701 (E_RNA) where: Base-Base interactions energy: -28.258 where: short stacking energy: -15.867 Base-Backbone interact. energy: -0.718 local terms energy: -45.253520 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -10.651 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -2.359 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -212.432563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.432563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.432563 (E_RNA) where: Base-Base interactions energy: -140.267 where: short stacking energy: -57.635 Base-Backbone interact. energy: -0.060 local terms energy: -72.105458 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -200.868655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.868655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.868655 (E_RNA) where: Base-Base interactions energy: -130.228 where: short stacking energy: -46.596 Base-Backbone interact. energy: 2.079 local terms energy: -72.719974 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -189.484264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.484264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.484264 (E_RNA) where: Base-Base interactions energy: -118.930 where: short stacking energy: -65.203 Base-Backbone interact. energy: -0.190 local terms energy: -70.364845 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -175.151263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.151263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.151263 (E_RNA) where: Base-Base interactions energy: -115.106 where: short stacking energy: -48.858 Base-Backbone interact. energy: 0.367 local terms energy: -60.412439 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -8.500 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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -191.252396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.252396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.252396 (E_RNA) where: Base-Base interactions energy: -125.437 where: short stacking energy: -55.842 Base-Backbone interact. energy: -0.087 local terms energy: -65.728738 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -17.005 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -163.426342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.426342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.426342 (E_RNA) where: Base-Base interactions energy: -106.119 where: short stacking energy: -49.148 Base-Backbone interact. energy: -0.722 local terms energy: -56.585314 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -9.367 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -106.969648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.969648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.969648 (E_RNA) where: Base-Base interactions energy: -48.767 where: short stacking energy: -25.431 Base-Backbone interact. energy: -0.244 local terms energy: -57.958143 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -11.884 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -74.244738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.244738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.244738 (E_RNA) where: Base-Base interactions energy: -27.959 where: short stacking energy: -24.474 Base-Backbone interact. energy: 0.527 local terms energy: -46.812558 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -77.586973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.586973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.586973 (E_RNA) where: Base-Base interactions energy: -25.734 where: short stacking energy: -25.734 Base-Backbone interact. energy: -0.033 local terms energy: -51.820364 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -65.786109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.786109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.786109 (E_RNA) where: Base-Base interactions energy: -19.125 where: short stacking energy: -16.135 Base-Backbone interact. energy: -0.263 local terms energy: -46.398586 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -218.400126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.400126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.400126 (E_RNA) where: Base-Base interactions energy: -139.972 where: short stacking energy: -60.486 Base-Backbone interact. energy: -0.002 local terms energy: -78.426411 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -198.917838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.917838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.917838 (E_RNA) where: Base-Base interactions energy: -127.640 where: short stacking energy: -60.085 Base-Backbone interact. energy: -0.685 local terms energy: -70.592417 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -12.827 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: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -197.634537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.634537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.634537 (E_RNA) where: Base-Base interactions energy: -124.044 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.133 local terms energy: -73.458224 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -187.998175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.998175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.998175 (E_RNA) where: Base-Base interactions energy: -114.658 where: short stacking energy: -54.214 Base-Backbone interact. energy: -0.282 local terms energy: -73.057737 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -169.822017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.822017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.822017 (E_RNA) where: Base-Base interactions energy: -103.145 where: short stacking energy: -47.685 Base-Backbone interact. energy: -0.349 local terms energy: -66.328323 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -168.248027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.248027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.248027 (E_RNA) where: Base-Base interactions energy: -101.457 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.145 local terms energy: -66.646173 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -104.577179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.577179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.577179 (E_RNA) where: Base-Base interactions energy: -53.389 where: short stacking energy: -19.364 Base-Backbone interact. energy: -0.066 local terms energy: -51.122425 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -10.469 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -9.114 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: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -82.700388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.700388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.700388 (E_RNA) where: Base-Base interactions energy: -36.249 where: short stacking energy: -14.128 Base-Backbone interact. energy: 0.728 local terms energy: -47.179199 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: 0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -70.732758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.732758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.732758 (E_RNA) where: Base-Base interactions energy: -23.080 where: short stacking energy: -20.842 Base-Backbone interact. energy: -0.178 local terms energy: -47.474467 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: 0.804 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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -81.722941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.722941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.722941 (E_RNA) where: Base-Base interactions energy: -37.647 where: short stacking energy: -27.579 Base-Backbone interact. energy: -0.159 local terms energy: -43.916848 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -6.101 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -3.692 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: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -220.873603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.873603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.873603 (E_RNA) where: Base-Base interactions energy: -147.119 where: short stacking energy: -57.490 Base-Backbone interact. energy: 0.171 local terms energy: -73.926100 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -21.795 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: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -199.781947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.781947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.781947 (E_RNA) where: Base-Base interactions energy: -120.184 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.487 local terms energy: -79.111272 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -203.254949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254949 (E_RNA) where: Base-Base interactions energy: -136.621 where: short stacking energy: -62.462 Base-Backbone interact. energy: -0.564 local terms energy: -66.069483 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -15.624 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -178.690686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.690686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.690686 (E_RNA) where: Base-Base interactions energy: -115.785 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.190 local terms energy: -62.716048 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -183.401095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.401095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.401095 (E_RNA) where: Base-Base interactions energy: -112.033 where: short stacking energy: -46.559 Base-Backbone interact. energy: -0.337 local terms energy: -71.030572 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -16.446 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -169.323769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.323769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.323769 (E_RNA) where: Base-Base interactions energy: -107.992 where: short stacking energy: -40.192 Base-Backbone interact. energy: -0.456 local terms energy: -60.875193 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -10.617 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -6.877 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: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -101.151567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.151567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.151567 (E_RNA) where: Base-Base interactions energy: -51.539 where: short stacking energy: -31.032 Base-Backbone interact. energy: -0.259 local terms energy: -49.353564 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -82.467473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.467473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.467473 (E_RNA) where: Base-Base interactions energy: -32.180 where: short stacking energy: -14.959 Base-Backbone interact. energy: 0.186 local terms energy: -50.473857 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -75.378345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.378345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.378345 (E_RNA) where: Base-Base interactions energy: -26.522 where: short stacking energy: -22.450 Base-Backbone interact. energy: 2.100 local terms energy: -50.955785 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -69.431354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.431354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.431354 (E_RNA) where: Base-Base interactions energy: -18.072 where: short stacking energy: -15.043 Base-Backbone interact. energy: -0.010 local terms energy: -51.349528 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -220.718860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.718860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.718860 (E_RNA) where: Base-Base interactions energy: -140.114 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.023 local terms energy: -80.582678 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -213.945151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.945151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.945151 (E_RNA) where: Base-Base interactions energy: -137.198 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.247 local terms energy: -76.499882 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -11.851 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: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -198.118754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.118754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.118754 (E_RNA) where: Base-Base interactions energy: -125.529 where: short stacking energy: -61.987 Base-Backbone interact. energy: -0.036 local terms energy: -72.553540 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -8.008 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -177.775350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.775350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.775350 (E_RNA) where: Base-Base interactions energy: -114.189 where: short stacking energy: -57.962 Base-Backbone interact. energy: -0.088 local terms energy: -63.498663 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -2.356 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: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -170.140476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.140476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.140476 (E_RNA) where: Base-Base interactions energy: -104.416 where: short stacking energy: -52.007 Base-Backbone interact. energy: -0.293 local terms energy: -65.430618 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -145.720851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.720851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.720851 (E_RNA) where: Base-Base interactions energy: -86.856 where: short stacking energy: -38.488 Base-Backbone interact. energy: -0.313 local terms energy: -58.552444 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -3.257 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -124.154754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.154754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.154754 (E_RNA) where: Base-Base interactions energy: -73.854 where: short stacking energy: -35.894 Base-Backbone interact. energy: -0.288 local terms energy: -50.012389 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -10.984 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -2.766 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -82.980630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.980630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.980630 (E_RNA) where: Base-Base interactions energy: -34.451 where: short stacking energy: -21.578 Base-Backbone interact. energy: -0.215 local terms energy: -48.314446 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -74.196366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.196366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.196366 (E_RNA) where: Base-Base interactions energy: -28.573 where: short stacking energy: -16.308 Base-Backbone interact. energy: -0.592 local terms energy: -45.031208 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -70.251075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.251075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.251075 (E_RNA) where: Base-Base interactions energy: -28.703 where: short stacking energy: -16.758 Base-Backbone interact. energy: -0.309 local terms energy: -41.239182 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -8.206 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: 0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -217.916000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.916000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.916000 (E_RNA) where: Base-Base interactions energy: -140.140 where: short stacking energy: -70.278 Base-Backbone interact. energy: -0.003 local terms energy: -77.772577 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -213.453166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.453166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.453166 (E_RNA) where: Base-Base interactions energy: -133.044 where: short stacking energy: -64.060 Base-Backbone interact. energy: -0.105 local terms energy: -80.304284 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -183.175949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.175949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.175949 (E_RNA) where: Base-Base interactions energy: -117.637 where: short stacking energy: -49.120 Base-Backbone interact. energy: -0.558 local terms energy: -64.980901 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -179.020622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.020622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.020622 (E_RNA) where: Base-Base interactions energy: -114.219 where: short stacking energy: -45.857 Base-Backbone interact. energy: 0.085 local terms energy: -64.886964 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -154.641762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.641762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.641762 (E_RNA) where: Base-Base interactions energy: -86.697 where: short stacking energy: -47.107 Base-Backbone interact. energy: -0.233 local terms energy: -67.711785 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -159.916933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.916933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.916933 (E_RNA) where: Base-Base interactions energy: -100.126 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.022 local terms energy: -59.768181 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -9.876 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -86.290165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.290165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.290165 (E_RNA) where: Base-Base interactions energy: -34.519 where: short stacking energy: -24.883 Base-Backbone interact. energy: -1.554 local terms energy: -50.216992 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -79.633461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.633461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.633461 (E_RNA) where: Base-Base interactions energy: -35.559 where: short stacking energy: -35.437 Base-Backbone interact. energy: -0.045 local terms energy: -44.029193 where: bonds (distance) C4'-P energy: -8.008 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -73.221459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.221459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.221459 (E_RNA) where: Base-Base interactions energy: -34.701 where: short stacking energy: -31.316 Base-Backbone interact. energy: 0.216 local terms energy: -38.736693 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: 0.243 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: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -79.090886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.090886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.090886 (E_RNA) where: Base-Base interactions energy: -31.714 where: short stacking energy: -24.146 Base-Backbone interact. energy: -0.106 local terms energy: -47.270608 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -9.414 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: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -203.015650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.015650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.015650 (E_RNA) where: Base-Base interactions energy: -124.710 where: short stacking energy: -55.984 Base-Backbone interact. energy: -0.090 local terms energy: -78.215069 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -18.829 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -197.843901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.843901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.843901 (E_RNA) where: Base-Base interactions energy: -125.525 where: short stacking energy: -47.522 Base-Backbone interact. energy: -0.077 local terms energy: -72.241544 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -195.073534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.073534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.073534 (E_RNA) where: Base-Base interactions energy: -129.701 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.001 local terms energy: -65.370989 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -186.037434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.037434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.037434 (E_RNA) where: Base-Base interactions energy: -116.577 where: short stacking energy: -57.569 Base-Backbone interact. energy: -0.037 local terms energy: -69.424277 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -17.377 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: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -174.869984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.869984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.869984 (E_RNA) where: Base-Base interactions energy: -110.074 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.229 local terms energy: -64.567169 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -13.114 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: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -108.411947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.411947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.411947 (E_RNA) where: Base-Base interactions energy: -61.239 where: short stacking energy: -28.867 Base-Backbone interact. energy: -0.486 local terms energy: -46.687130 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -2.569 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -158.444024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.444024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.444024 (E_RNA) where: Base-Base interactions energy: -100.183 where: short stacking energy: -48.211 Base-Backbone interact. energy: -0.004 local terms energy: -58.256650 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -9.188 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -88.440571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.440571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.440571 (E_RNA) where: Base-Base interactions energy: -36.787 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.077 local terms energy: -51.577187 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -76.696257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.696257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.696257 (E_RNA) where: Base-Base interactions energy: -25.088 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.179 local terms energy: -51.429820 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -73.145955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.145955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.145955 (E_RNA) where: Base-Base interactions energy: -22.960 where: short stacking energy: -20.743 Base-Backbone interact. energy: -0.284 local terms energy: -49.902306 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -6.848 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: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -222.580910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.580910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.580910 (E_RNA) where: Base-Base interactions energy: -145.116 where: short stacking energy: -57.821 Base-Backbone interact. energy: -0.000 local terms energy: -77.464524 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -202.076702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.076702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.076702 (E_RNA) where: Base-Base interactions energy: -130.866 where: short stacking energy: -60.064 Base-Backbone interact. energy: 1.175 local terms energy: -72.385588 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -198.731073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.731073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.731073 (E_RNA) where: Base-Base interactions energy: -124.682 where: short stacking energy: -61.192 Base-Backbone interact. energy: -0.045 local terms energy: -74.004369 where: bonds (distance) C4'-P energy: -9.657 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -195.797960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.797960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.797960 (E_RNA) where: Base-Base interactions energy: -123.111 where: short stacking energy: -58.699 Base-Backbone interact. energy: -0.290 local terms energy: -72.396648 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -160.601801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.601801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.601801 (E_RNA) where: Base-Base interactions energy: -94.379 where: short stacking energy: -45.487 Base-Backbone interact. energy: -0.082 local terms energy: -66.140694 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -91.474274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.474274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.474274 (E_RNA) where: Base-Base interactions energy: -31.059 where: short stacking energy: -26.298 Base-Backbone interact. energy: -0.058 local terms energy: -60.356801 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -4.875 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -163.056779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.056779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.056779 (E_RNA) where: Base-Base interactions energy: -103.820 where: short stacking energy: -47.995 Base-Backbone interact. energy: -0.060 local terms energy: -59.176406 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -14.689 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -76.885590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.885590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.885590 (E_RNA) where: Base-Base interactions energy: -30.174 where: short stacking energy: -29.543 Base-Backbone interact. energy: 1.526 local terms energy: -48.237459 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -82.137084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.137084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.137084 (E_RNA) where: Base-Base interactions energy: -45.099 where: short stacking energy: -11.176 Base-Backbone interact. energy: -0.986 local terms energy: -36.051742 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: 5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -73.148958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.148958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.148958 (E_RNA) where: Base-Base interactions energy: -27.466 where: short stacking energy: -22.925 Base-Backbone interact. energy: -0.463 local terms energy: -45.219731 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -219.853090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.853090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.853090 (E_RNA) where: Base-Base interactions energy: -137.060 where: short stacking energy: -54.980 Base-Backbone interact. energy: -0.015 local terms energy: -82.777735 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -198.385116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.385116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.385116 (E_RNA) where: Base-Base interactions energy: -121.810 where: short stacking energy: -54.129 Base-Backbone interact. energy: -0.008 local terms energy: -76.567500 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -197.488033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.488033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.488033 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.046 local terms energy: -64.698796 where: bonds (distance) C4'-P energy: -9.383 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -20.103 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -185.767623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.767623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.767623 (E_RNA) where: Base-Base interactions energy: -129.669 where: short stacking energy: -61.437 Base-Backbone interact. energy: 0.105 local terms energy: -56.203845 where: bonds (distance) C4'-P energy: -6.672 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -15.079 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -200.630467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.630467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.630467 (E_RNA) where: Base-Base interactions energy: -131.327 where: short stacking energy: -63.376 Base-Backbone interact. energy: -0.293 local terms energy: -69.010361 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -16.197 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: 429 Temperature: 1.150000 Total energy: -168.632571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.632571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.632571 (E_RNA) where: Base-Base interactions energy: -111.236 where: short stacking energy: -54.825 Base-Backbone interact. energy: -0.144 local terms energy: -57.252298 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -87.731640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.731640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.731640 (E_RNA) where: Base-Base interactions energy: -32.158 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.007 local terms energy: -55.566095 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -5.482 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -95.487239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.487239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.487239 (E_RNA) where: Base-Base interactions energy: -49.171 where: short stacking energy: -20.416 Base-Backbone interact. energy: -0.019 local terms energy: -46.296655 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -76.397750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.397750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.397750 (E_RNA) where: Base-Base interactions energy: -27.298 where: short stacking energy: -14.286 Base-Backbone interact. energy: -0.125 local terms energy: -48.974541 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -67.456806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.456806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.456806 (E_RNA) where: Base-Base interactions energy: -19.948 where: short stacking energy: -19.948 Base-Backbone interact. energy: 0.686 local terms energy: -48.195169 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: 3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -218.204686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.204686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.204686 (E_RNA) where: Base-Base interactions energy: -145.585 where: short stacking energy: -55.375 Base-Backbone interact. energy: -0.012 local terms energy: -72.607996 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -10.095 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -21.970 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -202.819982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.819982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.819982 (E_RNA) where: Base-Base interactions energy: -133.518 where: short stacking energy: -51.060 Base-Backbone interact. energy: -0.796 local terms energy: -68.505851 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -198.759027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.759027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.759027 (E_RNA) where: Base-Base interactions energy: -125.756 where: short stacking energy: -51.625 Base-Backbone interact. energy: -0.314 local terms energy: -72.689161 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -184.666323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.666323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.666323 (E_RNA) where: Base-Base interactions energy: -115.019 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.899 local terms energy: -68.748263 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -185.353719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.353719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.353719 (E_RNA) where: Base-Base interactions energy: -113.481 where: short stacking energy: -53.221 Base-Backbone interact. energy: 0.474 local terms energy: -72.346472 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -179.352282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.352282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.352282 (E_RNA) where: Base-Base interactions energy: -114.245 where: short stacking energy: -52.641 Base-Backbone interact. energy: -0.037 local terms energy: -65.070241 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -17.056 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -79.396512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.396512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.396512 (E_RNA) where: Base-Base interactions energy: -36.430 where: short stacking energy: -14.729 Base-Backbone interact. energy: -0.329 local terms energy: -42.637914 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -9.927 flat angles P-C4'-P energy: -2.083 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -84.004631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.004631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.004631 (E_RNA) where: Base-Base interactions energy: -44.727 where: short stacking energy: -20.205 Base-Backbone interact. energy: 0.211 local terms energy: -39.488155 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -6.430 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: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -75.319832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.319832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.319832 (E_RNA) where: Base-Base interactions energy: -28.327 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.011 local terms energy: -46.981106 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -74.353217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.353217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.353217 (E_RNA) where: Base-Base interactions energy: -21.457 where: short stacking energy: -21.557 Base-Backbone interact. energy: -0.047 local terms energy: -52.849203 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -213.629183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.629183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.629183 (E_RNA) where: Base-Base interactions energy: -143.006 where: short stacking energy: -58.155 Base-Backbone interact. energy: -0.127 local terms energy: -70.495927 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -17.956 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -197.960288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.960288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.960288 (E_RNA) where: Base-Base interactions energy: -121.975 where: short stacking energy: -56.640 Base-Backbone interact. energy: -0.056 local terms energy: -75.929691 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -197.017981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.017981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.017981 (E_RNA) where: Base-Base interactions energy: -132.894 where: short stacking energy: -53.952 Base-Backbone interact. energy: -0.034 local terms energy: -64.090456 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -12.258 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -184.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.834649 (E_RNA) where: Base-Base interactions energy: -114.886 where: short stacking energy: -52.078 Base-Backbone interact. energy: -0.081 local terms energy: -69.867039 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -15.249 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -172.973760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.973760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.973760 (E_RNA) where: Base-Base interactions energy: -103.363 where: short stacking energy: -54.055 Base-Backbone interact. energy: -1.587 local terms energy: -68.024402 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -160.213402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.213402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.213402 (E_RNA) where: Base-Base interactions energy: -99.122 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.624 local terms energy: -60.467830 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -9.010 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -98.250539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.250539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.250539 (E_RNA) where: Base-Base interactions energy: -48.486 where: short stacking energy: -31.630 Base-Backbone interact. energy: -0.271 local terms energy: -49.493753 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -8.405 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: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -81.018907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.018907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.018907 (E_RNA) where: Base-Base interactions energy: -32.127 where: short stacking energy: -18.192 Base-Backbone interact. energy: -0.768 local terms energy: -48.124046 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -73.719041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.719041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.719041 (E_RNA) where: Base-Base interactions energy: -32.102 where: short stacking energy: -19.859 Base-Backbone interact. energy: -0.045 local terms energy: -41.571802 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -7.380 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: 3.309 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: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -76.619126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.619126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.619126 (E_RNA) where: Base-Base interactions energy: -27.435 where: short stacking energy: -27.435 Base-Backbone interact. energy: -0.102 local terms energy: -49.081993 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -10.101 flat angles P-C4'-P energy: -11.471 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: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -219.421397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.421397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.421397 (E_RNA) where: Base-Base interactions energy: -138.255 where: short stacking energy: -63.163 Base-Backbone interact. energy: -0.003 local terms energy: -81.163849 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -190.572914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.572914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.572914 (E_RNA) where: Base-Base interactions energy: -124.061 where: short stacking energy: -58.241 Base-Backbone interact. energy: -0.301 local terms energy: -66.210930 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -11.048 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: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -175.723689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.723689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.723689 (E_RNA) where: Base-Base interactions energy: -110.179 where: short stacking energy: -48.404 Base-Backbone interact. energy: -0.168 local terms energy: -65.376819 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -191.427724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.427724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.427724 (E_RNA) where: Base-Base interactions energy: -123.637 where: short stacking energy: -57.715 Base-Backbone interact. energy: -0.058 local terms energy: -67.733527 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -16.183 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -148.436854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.436854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.436854 (E_RNA) where: Base-Base interactions energy: -84.084 where: short stacking energy: -45.446 Base-Backbone interact. energy: -0.087 local terms energy: -64.266012 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -169.795838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.795838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.795838 (E_RNA) where: Base-Base interactions energy: -107.828 where: short stacking energy: -43.150 Base-Backbone interact. energy: -0.249 local terms energy: -61.718790 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -13.645 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -84.061243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.061243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.061243 (E_RNA) where: Base-Base interactions energy: -33.993 where: short stacking energy: -25.707 Base-Backbone interact. energy: -0.014 local terms energy: -50.054126 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -81.659116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.659116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.659116 (E_RNA) where: Base-Base interactions energy: -40.078 where: short stacking energy: -11.440 Base-Backbone interact. energy: -0.355 local terms energy: -41.225418 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -4.760 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: 5.662 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: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -96.537787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.537787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.537787 (E_RNA) where: Base-Base interactions energy: -37.549 where: short stacking energy: -27.794 Base-Backbone interact. energy: -0.081 local terms energy: -58.907801 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -72.402474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.402474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.402474 (E_RNA) where: Base-Base interactions energy: -25.711 where: short stacking energy: -25.085 Base-Backbone interact. energy: -0.032 local terms energy: -46.660388 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -215.155606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.155606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.155606 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -61.862 Base-Backbone interact. energy: -0.001 local terms energy: -71.275181 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -19.839 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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -182.419867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.419867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.419867 (E_RNA) where: Base-Base interactions energy: -120.885 where: short stacking energy: -50.289 Base-Backbone interact. energy: -0.039 local terms energy: -61.496393 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -11.519 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -178.833864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.833864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.833864 (E_RNA) where: Base-Base interactions energy: -107.405 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.079 local terms energy: -71.349600 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -192.225435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.225435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.225435 (E_RNA) where: Base-Base interactions energy: -122.570 where: short stacking energy: -57.494 Base-Backbone interact. energy: -0.053 local terms energy: -69.602242 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -164.700778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.700778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.700778 (E_RNA) where: Base-Base interactions energy: -101.939 where: short stacking energy: -45.744 Base-Backbone interact. energy: -0.042 local terms energy: -62.719884 where: bonds (distance) C4'-P energy: -8.405 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -155.727114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.727114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.727114 (E_RNA) where: Base-Base interactions energy: -94.275 where: short stacking energy: -44.937 Base-Backbone interact. energy: -0.423 local terms energy: -61.028717 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -85.815170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.815170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.815170 (E_RNA) where: Base-Base interactions energy: -33.826 where: short stacking energy: -27.278 Base-Backbone interact. energy: -0.114 local terms energy: -51.875291 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -100.728019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.728019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.728019 (E_RNA) where: Base-Base interactions energy: -42.523 where: short stacking energy: -32.655 Base-Backbone interact. energy: -0.102 local terms energy: -58.102933 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -7.245 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -78.830161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.830161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.830161 (E_RNA) where: Base-Base interactions energy: -22.724 where: short stacking energy: -22.724 Base-Backbone interact. energy: -0.046 local terms energy: -56.059876 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -68.244101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.244101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.244101 (E_RNA) where: Base-Base interactions energy: -19.330 where: short stacking energy: -19.330 Base-Backbone interact. energy: 2.725 local terms energy: -51.638820 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -10.793 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: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -219.100061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.100061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.100061 (E_RNA) where: Base-Base interactions energy: -146.978 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.012 local terms energy: -72.110783 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -190.199307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.199307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.199307 (E_RNA) where: Base-Base interactions energy: -114.197 where: short stacking energy: -51.241 Base-Backbone interact. energy: -0.154 local terms energy: -75.848322 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -15.359 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -193.039187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.039187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.039187 (E_RNA) where: Base-Base interactions energy: -119.083 where: short stacking energy: -59.851 Base-Backbone interact. energy: -0.260 local terms energy: -73.696681 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -16.972 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -185.105243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.105243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.105243 (E_RNA) where: Base-Base interactions energy: -108.859 where: short stacking energy: -52.528 Base-Backbone interact. energy: -1.139 local terms energy: -75.107429 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -19.351 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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -167.558310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.558310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.558310 (E_RNA) where: Base-Base interactions energy: -102.552 where: short stacking energy: -53.243 Base-Backbone interact. energy: 0.289 local terms energy: -65.295162 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -174.404821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.404821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.404821 (E_RNA) where: Base-Base interactions energy: -116.894 where: short stacking energy: -48.624 Base-Backbone interact. energy: -0.012 local terms energy: -57.498509 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -9.523 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -88.476470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.476470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.476470 (E_RNA) where: Base-Base interactions energy: -29.268 where: short stacking energy: -27.808 Base-Backbone interact. energy: -0.017 local terms energy: -59.191911 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -6.310 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -86.433750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.433750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.433750 (E_RNA) where: Base-Base interactions energy: -32.059 where: short stacking energy: -27.559 Base-Backbone interact. energy: -0.024 local terms energy: -54.350448 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -77.084950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.084950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.084950 (E_RNA) where: Base-Base interactions energy: -32.499 where: short stacking energy: -24.240 Base-Backbone interact. energy: -1.201 local terms energy: -43.384587 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -81.962774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.962774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.962774 (E_RNA) where: Base-Base interactions energy: -30.540 where: short stacking energy: -29.472 Base-Backbone interact. energy: 0.224 local terms energy: -51.647123 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -2.783 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: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -217.294960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.294960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.294960 (E_RNA) where: Base-Base interactions energy: -141.017 where: short stacking energy: -54.172 Base-Backbone interact. energy: 0.505 local terms energy: -76.783031 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -191.247874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.247874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.247874 (E_RNA) where: Base-Base interactions energy: -122.526 where: short stacking energy: -62.968 Base-Backbone interact. energy: -0.097 local terms energy: -68.625084 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -4.153 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -198.182878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.182878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.182878 (E_RNA) where: Base-Base interactions energy: -119.179 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.097 local terms energy: -78.906879 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -192.027999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.027999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.027999 (E_RNA) where: Base-Base interactions energy: -120.780 where: short stacking energy: -49.584 Base-Backbone interact. energy: -0.080 local terms energy: -71.168256 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -146.613778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.613778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.613778 (E_RNA) where: Base-Base interactions energy: -94.238 where: short stacking energy: -42.162 Base-Backbone interact. energy: -0.192 local terms energy: -52.183377 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -183.557114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.557114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.557114 (E_RNA) where: Base-Base interactions energy: -113.543 where: short stacking energy: -51.512 Base-Backbone interact. energy: -0.474 local terms energy: -69.540852 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -102.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.417832 (E_RNA) where: Base-Base interactions energy: -57.809 where: short stacking energy: -21.484 Base-Backbone interact. energy: 0.643 local terms energy: -45.252165 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: 4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -73.033914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.033914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.033914 (E_RNA) where: Base-Base interactions energy: -28.081 where: short stacking energy: -23.923 Base-Backbone interact. energy: 0.258 local terms energy: -45.210510 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -8.469 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -1.357 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -73.124097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.124097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.124097 (E_RNA) where: Base-Base interactions energy: -27.357 where: short stacking energy: -16.750 Base-Backbone interact. energy: 0.522 local terms energy: -46.289632 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -11.638 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -75.176452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.176452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.176452 (E_RNA) where: Base-Base interactions energy: -37.362 where: short stacking energy: -25.062 Base-Backbone interact. energy: -0.029 local terms energy: -37.785556 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -5.034 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: 0.183 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -205.263114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.263114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.263114 (E_RNA) where: Base-Base interactions energy: -128.498 where: short stacking energy: -67.544 Base-Backbone interact. energy: -0.796 local terms energy: -75.969216 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -214.929986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.929986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.929986 (E_RNA) where: Base-Base interactions energy: -146.060 where: short stacking energy: -53.878 Base-Backbone interact. energy: -0.109 local terms energy: -68.760788 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -10.302 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -188.080438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.080438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.080438 (E_RNA) where: Base-Base interactions energy: -127.297 where: short stacking energy: -49.819 Base-Backbone interact. energy: -0.107 local terms energy: -60.675632 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -13.407 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -190.786234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.786234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.786234 (E_RNA) where: Base-Base interactions energy: -118.314 where: short stacking energy: -53.344 Base-Backbone interact. energy: -0.747 local terms energy: -71.724469 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -17.961 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -169.859108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.859108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.859108 (E_RNA) where: Base-Base interactions energy: -103.381 where: short stacking energy: -40.945 Base-Backbone interact. energy: -0.681 local terms energy: -65.796671 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -9.302 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -160.725941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.725941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.725941 (E_RNA) where: Base-Base interactions energy: -97.792 where: short stacking energy: -44.793 Base-Backbone interact. energy: -0.009 local terms energy: -62.925088 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -77.003244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.003244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.003244 (E_RNA) where: Base-Base interactions energy: -27.898 where: short stacking energy: -23.974 Base-Backbone interact. energy: -0.078 local terms energy: -49.027544 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -3.298 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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -79.793833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.793833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.793833 (E_RNA) where: Base-Base interactions energy: -27.337 where: short stacking energy: -27.337 Base-Backbone interact. energy: 0.344 local terms energy: -52.800851 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -5.434 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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -88.003919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.003919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.003919 (E_RNA) where: Base-Base interactions energy: -40.484 where: short stacking energy: -35.056 Base-Backbone interact. energy: 1.162 local terms energy: -48.681344 where: bonds (distance) C4'-P energy: -7.338 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -70.102623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.102623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.102623 (E_RNA) where: Base-Base interactions energy: -28.918 where: short stacking energy: -15.075 Base-Backbone interact. energy: -0.116 local terms energy: -41.068285 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -3.473 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -216.066871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.066871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.066871 (E_RNA) where: Base-Base interactions energy: -139.416 where: short stacking energy: -69.221 Base-Backbone interact. energy: 0.375 local terms energy: -77.025852 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -21.585 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -217.448327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.448327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.448327 (E_RNA) where: Base-Base interactions energy: -141.294 where: short stacking energy: -58.865 Base-Backbone interact. energy: -0.046 local terms energy: -76.109045 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -173.944269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.944269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.944269 (E_RNA) where: Base-Base interactions energy: -106.145 where: short stacking energy: -49.439 Base-Backbone interact. energy: -0.015 local terms energy: -67.783839 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -184.773970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.773970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.773970 (E_RNA) where: Base-Base interactions energy: -115.266 where: short stacking energy: -56.073 Base-Backbone interact. energy: 0.130 local terms energy: -69.638011 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -184.942414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.942414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.942414 (E_RNA) where: Base-Base interactions energy: -128.389 where: short stacking energy: -48.492 Base-Backbone interact. energy: -0.397 local terms energy: -56.156752 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -174.021951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.021951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.021951 (E_RNA) where: Base-Base interactions energy: -111.580 where: short stacking energy: -52.578 Base-Backbone interact. energy: -0.098 local terms energy: -62.344214 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -90.622875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.622875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.622875 (E_RNA) where: Base-Base interactions energy: -34.464 where: short stacking energy: -34.464 Base-Backbone interact. energy: -0.111 local terms energy: -56.048212 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -91.880220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.880220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.880220 (E_RNA) where: Base-Base interactions energy: -47.665 where: short stacking energy: -30.607 Base-Backbone interact. energy: -1.783 local terms energy: -42.432068 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -6.974 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -78.454907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.454907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.454907 (E_RNA) where: Base-Base interactions energy: -32.839 where: short stacking energy: -32.099 Base-Backbone interact. energy: -0.076 local terms energy: -45.539561 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -70.756162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.756162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.756162 (E_RNA) where: Base-Base interactions energy: -21.677 where: short stacking energy: -19.128 Base-Backbone interact. energy: -0.156 local terms energy: -48.923080 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: 2.184 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -217.007553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.007553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.007553 (E_RNA) where: Base-Base interactions energy: -146.318 where: short stacking energy: -62.925 Base-Backbone interact. energy: -0.028 local terms energy: -70.661501 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -18.783 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -206.719351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.719351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.719351 (E_RNA) where: Base-Base interactions energy: -127.876 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.007 local terms energy: -78.836397 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -198.058345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.058345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.058345 (E_RNA) where: Base-Base interactions energy: -129.382 where: short stacking energy: -54.226 Base-Backbone interact. energy: 0.218 local terms energy: -68.894606 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -167.834788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.834788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.834788 (E_RNA) where: Base-Base interactions energy: -103.535 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.116 local terms energy: -64.183871 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -3.991 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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -175.785362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.785362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.785362 (E_RNA) where: Base-Base interactions energy: -110.328 where: short stacking energy: -36.042 Base-Backbone interact. energy: -0.216 local terms energy: -65.241485 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -160.247315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.247315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.247315 (E_RNA) where: Base-Base interactions energy: -103.473 where: short stacking energy: -34.864 Base-Backbone interact. energy: -0.141 local terms energy: -56.632887 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -89.802162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.802162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.802162 (E_RNA) where: Base-Base interactions energy: -41.135 where: short stacking energy: -22.350 Base-Backbone interact. energy: -0.151 local terms energy: -48.515769 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -10.381 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -10.527 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -79.322206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.322206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.322206 (E_RNA) where: Base-Base interactions energy: -23.700 where: short stacking energy: -23.700 Base-Backbone interact. energy: -0.093 local terms energy: -55.529698 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.299 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: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -72.305553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.305553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.305553 (E_RNA) where: Base-Base interactions energy: -31.041 where: short stacking energy: -20.796 Base-Backbone interact. energy: -0.682 local terms energy: -40.582470 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: 2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -73.769734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.769734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.769734 (E_RNA) where: Base-Base interactions energy: -20.239 where: short stacking energy: -20.239 Base-Backbone interact. energy: -0.205 local terms energy: -53.325394 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -10.976 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -217.534894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.534894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.534894 (E_RNA) where: Base-Base interactions energy: -143.869 where: short stacking energy: -55.937 Base-Backbone interact. energy: 0.760 local terms energy: -74.425851 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -183.093034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.093034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.093034 (E_RNA) where: Base-Base interactions energy: -114.964 where: short stacking energy: -47.645 Base-Backbone interact. energy: -0.155 local terms energy: -67.974136 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -192.277923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.277923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.277923 (E_RNA) where: Base-Base interactions energy: -127.129 where: short stacking energy: -58.371 Base-Backbone interact. energy: -0.402 local terms energy: -64.747123 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -168.962308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.962308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.962308 (E_RNA) where: Base-Base interactions energy: -105.023 where: short stacking energy: -40.653 Base-Backbone interact. energy: -0.472 local terms energy: -63.466539 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -174.659871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.659871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.659871 (E_RNA) where: Base-Base interactions energy: -104.820 where: short stacking energy: -50.793 Base-Backbone interact. energy: 1.409 local terms energy: -71.248623 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -93.365690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.365690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.365690 (E_RNA) where: Base-Base interactions energy: -36.250 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.059 local terms energy: -57.056474 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -7.413 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: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -137.676753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.676753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.676753 (E_RNA) where: Base-Base interactions energy: -85.610 where: short stacking energy: -40.382 Base-Backbone interact. energy: -0.089 local terms energy: -51.977227 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -6.038 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: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -73.503463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.503463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.503463 (E_RNA) where: Base-Base interactions energy: -25.287 where: short stacking energy: -23.993 Base-Backbone interact. energy: -0.088 local terms energy: -48.129056 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: 1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -71.270585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.270585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.270585 (E_RNA) where: Base-Base interactions energy: -22.772 where: short stacking energy: -19.059 Base-Backbone interact. energy: 0.406 local terms energy: -48.903698 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: 3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -67.418902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.418902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.418902 (E_RNA) where: Base-Base interactions energy: -17.835 where: short stacking energy: -17.131 Base-Backbone interact. energy: -0.772 local terms energy: -48.812493 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -11.416 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: 1.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -203.071623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.071623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.071623 (E_RNA) where: Base-Base interactions energy: -130.337 where: short stacking energy: -57.986 Base-Backbone interact. energy: -0.136 local terms energy: -72.598860 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -15.729 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: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -206.094118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.094118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.094118 (E_RNA) where: Base-Base interactions energy: -140.959 where: short stacking energy: -51.007 Base-Backbone interact. energy: 3.347 local terms energy: -68.482514 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -14.619 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -189.198341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.198341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.198341 (E_RNA) where: Base-Base interactions energy: -121.696 where: short stacking energy: -54.290 Base-Backbone interact. energy: 0.728 local terms energy: -68.229909 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -13.602 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: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -183.885684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.885684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.885684 (E_RNA) where: Base-Base interactions energy: -123.236 where: short stacking energy: -43.925 Base-Backbone interact. energy: -0.166 local terms energy: -60.483499 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -168.219421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.219421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.219421 (E_RNA) where: Base-Base interactions energy: -107.008 where: short stacking energy: -42.074 Base-Backbone interact. energy: -0.343 local terms energy: -60.868404 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -91.104653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.104653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.104653 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -38.255 Base-Backbone interact. energy: -0.089 local terms energy: -52.761380 where: bonds (distance) C4'-P energy: -10.220 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -157.663450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.663450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.663450 (E_RNA) where: Base-Base interactions energy: -99.707 where: short stacking energy: -49.789 Base-Backbone interact. energy: -0.257 local terms energy: -57.699650 where: bonds (distance) C4'-P energy: -9.753 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -7.141 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -81.146225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.146225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.146225 (E_RNA) where: Base-Base interactions energy: -24.301 where: short stacking energy: -21.698 Base-Backbone interact. energy: 0.767 local terms energy: -57.612142 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -74.547241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.547241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.547241 (E_RNA) where: Base-Base interactions energy: -29.006 where: short stacking energy: -17.069 Base-Backbone interact. energy: -0.134 local terms energy: -45.407113 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -5.350 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: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -69.563138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.563138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.563138 (E_RNA) where: Base-Base interactions energy: -23.399 where: short stacking energy: -16.068 Base-Backbone interact. energy: -1.250 local terms energy: -44.914017 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -220.543841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.543841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.543841 (E_RNA) where: Base-Base interactions energy: -132.233 where: short stacking energy: -65.870 Base-Backbone interact. energy: -2.790 local terms energy: -85.520116 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -198.445604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.445604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.445604 (E_RNA) where: Base-Base interactions energy: -127.014 where: short stacking energy: -54.433 Base-Backbone interact. energy: -0.476 local terms energy: -70.955595 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -206.909942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.909942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.909942 (E_RNA) where: Base-Base interactions energy: -141.706 where: short stacking energy: -56.053 Base-Backbone interact. energy: 0.196 local terms energy: -65.399883 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -17.006 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -174.032910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.032910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.032910 (E_RNA) where: Base-Base interactions energy: -107.028 where: short stacking energy: -40.552 Base-Backbone interact. energy: -0.278 local terms energy: -66.727332 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -180.433368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.433368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.433368 (E_RNA) where: Base-Base interactions energy: -118.619 where: short stacking energy: -44.540 Base-Backbone interact. energy: -0.378 local terms energy: -61.436823 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -165.029510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.029510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.029510 (E_RNA) where: Base-Base interactions energy: -100.684 where: short stacking energy: -44.950 Base-Backbone interact. energy: 1.832 local terms energy: -66.177623 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -83.711189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.711189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.711189 (E_RNA) where: Base-Base interactions energy: -30.044 where: short stacking energy: -30.044 Base-Backbone interact. energy: -0.107 local terms energy: -53.560227 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -106.762112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.762112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.762112 (E_RNA) where: Base-Base interactions energy: -54.667 where: short stacking energy: -28.393 Base-Backbone interact. energy: -0.191 local terms energy: -51.903988 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -68.205826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.205826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.205826 (E_RNA) where: Base-Base interactions energy: -25.716 where: short stacking energy: -25.716 Base-Backbone interact. energy: -0.038 local terms energy: -42.451450 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -8.646 flat angles P-C4'-P energy: -8.957 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -78.496060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.496060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.496060 (E_RNA) where: Base-Base interactions energy: -27.570 where: short stacking energy: -27.570 Base-Backbone interact. energy: -0.007 local terms energy: -50.918997 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -9.614 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -216.839000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.839000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.839000 (E_RNA) where: Base-Base interactions energy: -142.985 where: short stacking energy: -70.182 Base-Backbone interact. energy: -0.155 local terms energy: -73.698630 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -16.720 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -200.714615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.714615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.714615 (E_RNA) where: Base-Base interactions energy: -123.645 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.001 local terms energy: -77.068733 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -209.689120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.689120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.689120 (E_RNA) where: Base-Base interactions energy: -136.781 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.480 local terms energy: -72.428539 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -187.542247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.542247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.542247 (E_RNA) where: Base-Base interactions energy: -114.703 where: short stacking energy: -55.089 Base-Backbone interact. energy: -0.004 local terms energy: -72.835123 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -138.737895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.737895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.737895 (E_RNA) where: Base-Base interactions energy: -86.061 where: short stacking energy: -40.431 Base-Backbone interact. energy: -0.228 local terms energy: -52.448894 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -9.319 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -151.783228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.783228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.783228 (E_RNA) where: Base-Base interactions energy: -104.395 where: short stacking energy: -41.160 Base-Backbone interact. energy: -1.288 local terms energy: -46.100454 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -5.229 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -87.266744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.266744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.266744 (E_RNA) where: Base-Base interactions energy: -36.398 where: short stacking energy: -18.518 Base-Backbone interact. energy: -0.548 local terms energy: -50.320766 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -6.612 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -80.206177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.206177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.206177 (E_RNA) where: Base-Base interactions energy: -39.441 where: short stacking energy: -22.215 Base-Backbone interact. energy: -0.335 local terms energy: -40.429939 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -8.145 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -77.152890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.152890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.152890 (E_RNA) where: Base-Base interactions energy: -25.644 where: short stacking energy: -25.503 Base-Backbone interact. energy: -0.282 local terms energy: -51.227008 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -71.189421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.189421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.189421 (E_RNA) where: Base-Base interactions energy: -17.071 where: short stacking energy: -13.404 Base-Backbone interact. energy: -0.500 local terms energy: -53.618131 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: 0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -219.016576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.016576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.016576 (E_RNA) where: Base-Base interactions energy: -140.095 where: short stacking energy: -64.672 Base-Backbone interact. energy: 1.253 local terms energy: -80.175416 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -18.101 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: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -214.543771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.543771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.543771 (E_RNA) where: Base-Base interactions energy: -144.079 where: short stacking energy: -47.791 Base-Backbone interact. energy: 0.991 local terms energy: -71.456022 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -18.666 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: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -192.204703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.204703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.204703 (E_RNA) where: Base-Base interactions energy: -121.990 where: short stacking energy: -56.341 Base-Backbone interact. energy: -0.028 local terms energy: -70.187424 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -19.088 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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -196.694167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.694167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.694167 (E_RNA) where: Base-Base interactions energy: -127.665 where: short stacking energy: -60.771 Base-Backbone interact. energy: -0.002 local terms energy: -69.026668 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -146.050021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.050021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.050021 (E_RNA) where: Base-Base interactions energy: -83.577 where: short stacking energy: -45.577 Base-Backbone interact. energy: -0.059 local terms energy: -62.414302 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.411 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -171.684635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.684635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.684635 (E_RNA) where: Base-Base interactions energy: -102.509 where: short stacking energy: -44.607 Base-Backbone interact. energy: -0.014 local terms energy: -69.162513 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -81.795332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.795332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.795332 (E_RNA) where: Base-Base interactions energy: -34.544 where: short stacking energy: -17.779 Base-Backbone interact. energy: -0.534 local terms energy: -46.717296 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: 1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -87.614632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.614632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.614632 (E_RNA) where: Base-Base interactions energy: -39.995 where: short stacking energy: -22.595 Base-Backbone interact. energy: -0.313 local terms energy: -47.306563 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -74.445721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.445721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.445721 (E_RNA) where: Base-Base interactions energy: -26.858 where: short stacking energy: -26.858 Base-Backbone interact. energy: -0.037 local terms energy: -47.550510 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -9.654 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -72.203972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.203972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.203972 (E_RNA) where: Base-Base interactions energy: -22.303 where: short stacking energy: -22.225 Base-Backbone interact. energy: -0.197 local terms energy: -49.703829 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -8.960 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -220.145288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.145288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.145288 (E_RNA) where: Base-Base interactions energy: -150.604 where: short stacking energy: -44.595 Base-Backbone interact. energy: -1.523 local terms energy: -68.018465 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -196.627820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.627820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.627820 (E_RNA) where: Base-Base interactions energy: -126.815 where: short stacking energy: -60.456 Base-Backbone interact. energy: -0.085 local terms energy: -69.727477 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -13.587 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -194.100955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.100955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.100955 (E_RNA) where: Base-Base interactions energy: -118.810 where: short stacking energy: -51.265 Base-Backbone interact. energy: -0.058 local terms energy: -75.232692 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -14.512 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -194.060938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.060938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.060938 (E_RNA) where: Base-Base interactions energy: -119.809 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.084 local terms energy: -74.168223 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -10.032 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -157.257935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.257935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.257935 (E_RNA) where: Base-Base interactions energy: -96.382 where: short stacking energy: -46.204 Base-Backbone interact. energy: -0.125 local terms energy: -60.750409 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -144.148625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.148625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.148625 (E_RNA) where: Base-Base interactions energy: -90.669 where: short stacking energy: -28.116 Base-Backbone interact. energy: -0.845 local terms energy: -52.634664 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -85.912725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.912725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.912725 (E_RNA) where: Base-Base interactions energy: -31.653 where: short stacking energy: -31.653 Base-Backbone interact. energy: -0.224 local terms energy: -54.035290 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -81.012499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.012499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.012499 (E_RNA) where: Base-Base interactions energy: -32.097 where: short stacking energy: -25.685 Base-Backbone interact. energy: -0.103 local terms energy: -48.812995 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -81.812523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.812523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.812523 (E_RNA) where: Base-Base interactions energy: -32.214 where: short stacking energy: -16.051 Base-Backbone interact. energy: -0.746 local terms energy: -48.851838 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -5.328 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: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -71.949723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.949723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.949723 (E_RNA) where: Base-Base interactions energy: -24.636 where: short stacking energy: -21.372 Base-Backbone interact. energy: -0.425 local terms energy: -46.888675 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -213.509860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.509860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.509860 (E_RNA) where: Base-Base interactions energy: -140.287 where: short stacking energy: -56.365 Base-Backbone interact. energy: -0.523 local terms energy: -72.700812 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -1.877 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: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -199.814789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.814789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.814789 (E_RNA) where: Base-Base interactions energy: -126.565 where: short stacking energy: -56.214 Base-Backbone interact. energy: 1.225 local terms energy: -74.474899 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -193.002563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.002563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.002563 (E_RNA) where: Base-Base interactions energy: -122.514 where: short stacking energy: -47.852 Base-Backbone interact. energy: -0.242 local terms energy: -70.245870 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -179.796386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.796386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.796386 (E_RNA) where: Base-Base interactions energy: -120.045 where: short stacking energy: -48.470 Base-Backbone interact. energy: -0.072 local terms energy: -59.679131 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -168.397448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.397448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.397448 (E_RNA) where: Base-Base interactions energy: -112.588 where: short stacking energy: -47.973 Base-Backbone interact. energy: -0.460 local terms energy: -55.349264 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -2.557 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -170.072907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.072907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.072907 (E_RNA) where: Base-Base interactions energy: -104.862 where: short stacking energy: -35.202 Base-Backbone interact. energy: -1.186 local terms energy: -64.024580 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -82.837969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.837969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.837969 (E_RNA) where: Base-Base interactions energy: -29.690 where: short stacking energy: -29.690 Base-Backbone interact. energy: -0.128 local terms energy: -53.020553 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -92.860430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.860430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.860430 (E_RNA) where: Base-Base interactions energy: -33.902 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.827 local terms energy: -58.131483 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -10.611 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -6.168 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -70.396563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.396563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.396563 (E_RNA) where: Base-Base interactions energy: -29.305 where: short stacking energy: -29.305 Base-Backbone interact. energy: -0.321 local terms energy: -40.771410 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -8.380 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -77.465319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.465319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.465319 (E_RNA) where: Base-Base interactions energy: -24.437 where: short stacking energy: -25.425 Base-Backbone interact. energy: 0.811 local terms energy: -53.839408 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -208.677132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.677132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.677132 (E_RNA) where: Base-Base interactions energy: -135.651 where: short stacking energy: -47.302 Base-Backbone interact. energy: -0.308 local terms energy: -72.718284 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -195.336287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.336287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.336287 (E_RNA) where: Base-Base interactions energy: -123.410 where: short stacking energy: -59.911 Base-Backbone interact. energy: -0.009 local terms energy: -71.916874 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -15.162 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: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -171.063799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.063799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.063799 (E_RNA) where: Base-Base interactions energy: -108.153 where: short stacking energy: -51.057 Base-Backbone interact. energy: 0.724 local terms energy: -63.634712 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -12.080 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -186.628002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.628002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.628002 (E_RNA) where: Base-Base interactions energy: -115.672 where: short stacking energy: -52.550 Base-Backbone interact. energy: -0.029 local terms energy: -70.926756 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -178.548299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.548299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.548299 (E_RNA) where: Base-Base interactions energy: -112.556 where: short stacking energy: -52.658 Base-Backbone interact. energy: -0.077 local terms energy: -65.915050 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -156.198121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.198121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.198121 (E_RNA) where: Base-Base interactions energy: -101.466 where: short stacking energy: -40.721 Base-Backbone interact. energy: -0.103 local terms energy: -54.628719 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -84.851230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.851230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.851230 (E_RNA) where: Base-Base interactions energy: -31.457 where: short stacking energy: -22.238 Base-Backbone interact. energy: 1.716 local terms energy: -55.110228 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -90.125568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.125568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.125568 (E_RNA) where: Base-Base interactions energy: -38.375 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.042 local terms energy: -51.708554 where: bonds (distance) C4'-P energy: -7.839 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -82.694176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.694176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.694176 (E_RNA) where: Base-Base interactions energy: -28.418 where: short stacking energy: -26.322 Base-Backbone interact. energy: -0.221 local terms energy: -54.055131 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -69.822650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.822650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.822650 (E_RNA) where: Base-Base interactions energy: -24.210 where: short stacking energy: -20.728 Base-Backbone interact. energy: -0.639 local terms energy: -44.973927 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -6.636 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -210.477886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.477886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.477886 (E_RNA) where: Base-Base interactions energy: -141.181 where: short stacking energy: -45.990 Base-Backbone interact. energy: -0.383 local terms energy: -68.913844 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -185.764394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.764394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.764394 (E_RNA) where: Base-Base interactions energy: -110.003 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.665 local terms energy: -75.095964 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -199.363891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.363891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.363891 (E_RNA) where: Base-Base interactions energy: -127.032 where: short stacking energy: -57.407 Base-Backbone interact. energy: -0.015 local terms energy: -72.316523 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -175.522082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.522082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.522082 (E_RNA) where: Base-Base interactions energy: -106.391 where: short stacking energy: -46.081 Base-Backbone interact. energy: -0.011 local terms energy: -69.120307 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -184.412919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.412919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.412919 (E_RNA) where: Base-Base interactions energy: -114.096 where: short stacking energy: -46.414 Base-Backbone interact. energy: -0.008 local terms energy: -70.308707 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -17.962 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -193.672624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.672624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.672624 (E_RNA) where: Base-Base interactions energy: -130.796 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.461 local terms energy: -62.416188 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -85.517548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.517548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.517548 (E_RNA) where: Base-Base interactions energy: -30.461 where: short stacking energy: -29.205 Base-Backbone interact. energy: 0.077 local terms energy: -55.133063 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -2.472 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -83.701067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.701067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.701067 (E_RNA) where: Base-Base interactions energy: -38.784 where: short stacking energy: -25.058 Base-Backbone interact. energy: -0.374 local terms energy: -44.543141 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -7.914 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -8.428 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: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -69.294113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.294113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.294113 (E_RNA) where: Base-Base interactions energy: -23.229 where: short stacking energy: -18.370 Base-Backbone interact. energy: -0.010 local terms energy: -46.055089 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -11.615 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -8.009 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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -85.226872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.226872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.226872 (E_RNA) where: Base-Base interactions energy: -48.104 where: short stacking energy: -15.660 Base-Backbone interact. energy: 0.587 local terms energy: -37.710073 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -8.030 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: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -191.423286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.423286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.423286 (E_RNA) where: Base-Base interactions energy: -120.992 where: short stacking energy: -53.358 Base-Backbone interact. energy: -0.553 local terms energy: -69.877802 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -206.579307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.579307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.579307 (E_RNA) where: Base-Base interactions energy: -145.479 where: short stacking energy: -45.073 Base-Backbone interact. energy: -0.197 local terms energy: -60.903502 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -13.489 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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -197.706285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.706285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.706285 (E_RNA) where: Base-Base interactions energy: -122.748 where: short stacking energy: -60.165 Base-Backbone interact. energy: -0.004 local terms energy: -74.953481 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -188.176298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.176298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.176298 (E_RNA) where: Base-Base interactions energy: -116.071 where: short stacking energy: -53.934 Base-Backbone interact. energy: -0.051 local terms energy: -72.055112 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -182.466458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.466458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.466458 (E_RNA) where: Base-Base interactions energy: -116.850 where: short stacking energy: -55.817 Base-Backbone interact. energy: -0.031 local terms energy: -65.585381 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -158.413366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.413366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.413366 (E_RNA) where: Base-Base interactions energy: -94.247 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.147 local terms energy: -64.019040 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -92.862204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.862204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.862204 (E_RNA) where: Base-Base interactions energy: -45.149 where: short stacking energy: -20.229 Base-Backbone interact. energy: 0.598 local terms energy: -48.311590 where: bonds (distance) C4'-P energy: -5.972 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -77.053347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.053347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.053347 (E_RNA) where: Base-Base interactions energy: -27.751 where: short stacking energy: -19.260 Base-Backbone interact. energy: -0.904 local terms energy: -48.398742 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: 2.463 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: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -71.021429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.021429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.021429 (E_RNA) where: Base-Base interactions energy: -28.508 where: short stacking energy: -17.686 Base-Backbone interact. energy: -0.149 local terms energy: -42.363907 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: 1.233 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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -67.963729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.963729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.963729 (E_RNA) where: Base-Base interactions energy: -21.206 where: short stacking energy: -19.777 Base-Backbone interact. energy: -0.045 local terms energy: -46.712895 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -207.341753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.341753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.341753 (E_RNA) where: Base-Base interactions energy: -126.623 where: short stacking energy: -59.132 Base-Backbone interact. energy: 0.017 local terms energy: -80.735178 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -209.812258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.812258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.812258 (E_RNA) where: Base-Base interactions energy: -148.327 where: short stacking energy: -45.305 Base-Backbone interact. energy: -0.583 local terms energy: -60.902715 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -204.431859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.431859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.431859 (E_RNA) where: Base-Base interactions energy: -123.355 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.007 local terms energy: -81.069885 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -190.939564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.939564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.939564 (E_RNA) where: Base-Base interactions energy: -117.274 where: short stacking energy: -51.036 Base-Backbone interact. energy: -0.652 local terms energy: -73.013383 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -16.084 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: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -163.561116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.561116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.561116 (E_RNA) where: Base-Base interactions energy: -100.134 where: short stacking energy: -33.178 Base-Backbone interact. energy: -0.783 local terms energy: -62.644856 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -162.444119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.444119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.444119 (E_RNA) where: Base-Base interactions energy: -100.050 where: short stacking energy: -41.210 Base-Backbone interact. energy: -0.607 local terms energy: -61.787618 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -10.008 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -87.294383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.294383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.294383 (E_RNA) where: Base-Base interactions energy: -38.372 where: short stacking energy: -24.547 Base-Backbone interact. energy: -1.179 local terms energy: -47.742946 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -84.853655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.853655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.853655 (E_RNA) where: Base-Base interactions energy: -28.768 where: short stacking energy: -28.245 Base-Backbone interact. energy: -0.054 local terms energy: -56.031613 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -70.740059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.740059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.740059 (E_RNA) where: Base-Base interactions energy: -25.337 where: short stacking energy: -21.239 Base-Backbone interact. energy: -1.163 local terms energy: -44.240259 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -94.283777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.283777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.283777 (E_RNA) where: Base-Base interactions energy: -46.792 where: short stacking energy: -34.359 Base-Backbone interact. energy: -0.026 local terms energy: -47.466499 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -214.900252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.900252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.900252 (E_RNA) where: Base-Base interactions energy: -140.178 where: short stacking energy: -47.992 Base-Backbone interact. energy: -0.577 local terms energy: -74.145199 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -12.730 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -200.996222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.996222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.996222 (E_RNA) where: Base-Base interactions energy: -120.772 where: short stacking energy: -61.455 Base-Backbone interact. energy: -0.865 local terms energy: -79.358299 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -20.744 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: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -188.575812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.575812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.575812 (E_RNA) where: Base-Base interactions energy: -119.157 where: short stacking energy: -49.483 Base-Backbone interact. energy: -0.032 local terms energy: -69.386884 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -170.725359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.725359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.725359 (E_RNA) where: Base-Base interactions energy: -101.289 where: short stacking energy: -48.180 Base-Backbone interact. energy: -0.137 local terms energy: -69.298986 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -191.324260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.324260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.324260 (E_RNA) where: Base-Base interactions energy: -119.208 where: short stacking energy: -56.584 Base-Backbone interact. energy: -0.072 local terms energy: -72.044522 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -153.115764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.115764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.115764 (E_RNA) where: Base-Base interactions energy: -95.948 where: short stacking energy: -41.965 Base-Backbone interact. energy: -0.188 local terms energy: -56.979253 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -6.199 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -87.749865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.749865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.749865 (E_RNA) where: Base-Base interactions energy: -41.181 where: short stacking energy: -26.792 Base-Backbone interact. energy: -0.205 local terms energy: -46.364144 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -1.052 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -86.907402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.907402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.907402 (E_RNA) where: Base-Base interactions energy: -38.120 where: short stacking energy: -21.186 Base-Backbone interact. energy: -0.046 local terms energy: -48.741495 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -3.114 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: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -85.025660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.025660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.025660 (E_RNA) where: Base-Base interactions energy: -44.853 where: short stacking energy: -23.173 Base-Backbone interact. energy: 0.128 local terms energy: -40.300511 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: 4.489 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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -73.332756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.332756 (E_RNA) where: Base-Base interactions energy: -22.889 where: short stacking energy: -18.280 Base-Backbone interact. energy: -0.401 local terms energy: -50.042155 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -10.811 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -218.574589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.574589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.574589 (E_RNA) where: Base-Base interactions energy: -147.180 where: short stacking energy: -50.843 Base-Backbone interact. energy: -1.308 local terms energy: -70.086700 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -16.264 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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -197.032933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.032933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.032933 (E_RNA) where: Base-Base interactions energy: -125.899 where: short stacking energy: -55.533 Base-Backbone interact. energy: -1.118 local terms energy: -70.016071 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -170.537008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.537008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.537008 (E_RNA) where: Base-Base interactions energy: -109.017 where: short stacking energy: -46.764 Base-Backbone interact. energy: -0.030 local terms energy: -61.490496 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -190.147243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.147243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.147243 (E_RNA) where: Base-Base interactions energy: -125.854 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.209 local terms energy: -64.084128 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -164.497152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.497152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.497152 (E_RNA) where: Base-Base interactions energy: -106.066 where: short stacking energy: -37.633 Base-Backbone interact. energy: -0.388 local terms energy: -58.042534 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -161.009173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.009173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.009173 (E_RNA) where: Base-Base interactions energy: -101.317 where: short stacking energy: -49.947 Base-Backbone interact. energy: 1.255 local terms energy: -60.947500 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -12.420 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -89.852480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.852480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.852480 (E_RNA) where: Base-Base interactions energy: -41.389 where: short stacking energy: -20.507 Base-Backbone interact. energy: -0.276 local terms energy: -48.187329 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -80.027787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.027787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.027787 (E_RNA) where: Base-Base interactions energy: -40.817 where: short stacking energy: -26.597 Base-Backbone interact. energy: -0.339 local terms energy: -38.871014 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -79.067535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.067535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.067535 (E_RNA) where: Base-Base interactions energy: -26.951 where: short stacking energy: -22.981 Base-Backbone interact. energy: -0.365 local terms energy: -51.751643 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -11.139 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -66.960913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.960913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.960913 (E_RNA) where: Base-Base interactions energy: -20.981 where: short stacking energy: -7.975 Base-Backbone interact. energy: -1.731 local terms energy: -44.249084 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: 6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -209.425130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.425130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.425130 (E_RNA) where: Base-Base interactions energy: -143.451 where: short stacking energy: -47.524 Base-Backbone interact. energy: 0.767 local terms energy: -66.741094 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -15.930 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: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -197.867915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.867915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.867915 (E_RNA) where: Base-Base interactions energy: -130.267 where: short stacking energy: -53.751 Base-Backbone interact. energy: -0.004 local terms energy: -67.596983 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -200.761109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.761109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.761109 (E_RNA) where: Base-Base interactions energy: -128.740 where: short stacking energy: -61.586 Base-Backbone interact. energy: -0.164 local terms energy: -71.857398 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -185.055179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.055179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.055179 (E_RNA) where: Base-Base interactions energy: -114.108 where: short stacking energy: -48.641 Base-Backbone interact. energy: -0.260 local terms energy: -70.687062 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -12.709 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: 452 Temperature: 1.100000 Total energy: -172.039911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.039911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.039911 (E_RNA) where: Base-Base interactions energy: -105.925 where: short stacking energy: -55.619 Base-Backbone interact. energy: -0.119 local terms energy: -65.996075 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -172.454289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.454289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.454289 (E_RNA) where: Base-Base interactions energy: -116.287 where: short stacking energy: -55.506 Base-Backbone interact. energy: -0.219 local terms energy: -55.949089 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -92.292367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.292367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.292367 (E_RNA) where: Base-Base interactions energy: -31.097 where: short stacking energy: -29.914 Base-Backbone interact. energy: -0.202 local terms energy: -60.992945 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -86.006360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.006360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.006360 (E_RNA) where: Base-Base interactions energy: -35.113 where: short stacking energy: -34.164 Base-Backbone interact. energy: -0.060 local terms energy: -50.833662 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -8.471 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -10.349 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -69.442871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.442871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.442871 (E_RNA) where: Base-Base interactions energy: -29.571 where: short stacking energy: -15.043 Base-Backbone interact. energy: -0.192 local terms energy: -39.680387 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -6.088 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -89.404497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.404497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.404497 (E_RNA) where: Base-Base interactions energy: -35.724 where: short stacking energy: -22.837 Base-Backbone interact. energy: -0.094 local terms energy: -53.586863 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -218.509827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.509827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.509827 (E_RNA) where: Base-Base interactions energy: -145.829 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.056 local terms energy: -72.624649 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -20.901 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -205.580872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.580872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.580872 (E_RNA) where: Base-Base interactions energy: -130.438 where: short stacking energy: -58.622 Base-Backbone interact. energy: 0.292 local terms energy: -75.435162 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -15.509 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: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -183.946366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.946366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.946366 (E_RNA) where: Base-Base interactions energy: -112.522 where: short stacking energy: -53.916 Base-Backbone interact. energy: -1.058 local terms energy: -70.365842 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -13.019 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -179.933238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.933238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.933238 (E_RNA) where: Base-Base interactions energy: -116.885 where: short stacking energy: -51.219 Base-Backbone interact. energy: -0.590 local terms energy: -62.458935 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -13.874 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -163.287254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.287254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.287254 (E_RNA) where: Base-Base interactions energy: -102.309 where: short stacking energy: -50.275 Base-Backbone interact. energy: -0.012 local terms energy: -60.965632 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -176.752680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.752680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.752680 (E_RNA) where: Base-Base interactions energy: -116.960 where: short stacking energy: -52.948 Base-Backbone interact. energy: -0.183 local terms energy: -59.609962 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -7.190 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: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -99.681228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.681228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.681228 (E_RNA) where: Base-Base interactions energy: -52.101 where: short stacking energy: -25.469 Base-Backbone interact. energy: -0.998 local terms energy: -46.582302 where: bonds (distance) C4'-P energy: -7.906 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -82.937242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.937242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.937242 (E_RNA) where: Base-Base interactions energy: -35.927 where: short stacking energy: -35.927 Base-Backbone interact. energy: -0.067 local terms energy: -46.943230 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -0.790 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -73.789821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.789821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.789821 (E_RNA) where: Base-Base interactions energy: -34.112 where: short stacking energy: -10.736 Base-Backbone interact. energy: 0.356 local terms energy: -40.033154 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: 5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -76.860282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.860282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.860282 (E_RNA) where: Base-Base interactions energy: -18.861 where: short stacking energy: -9.523 Base-Backbone interact. energy: -0.044 local terms energy: -57.955800 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -5.534 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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -213.413114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.413114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.413114 (E_RNA) where: Base-Base interactions energy: -135.429 where: short stacking energy: -59.142 Base-Backbone interact. energy: -0.024 local terms energy: -77.959548 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -21.598 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -180.175835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.175835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.175835 (E_RNA) where: Base-Base interactions energy: -107.036 where: short stacking energy: -52.492 Base-Backbone interact. energy: -0.212 local terms energy: -72.927629 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -13.736 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -199.551872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.551872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.551872 (E_RNA) where: Base-Base interactions energy: -127.082 where: short stacking energy: -58.986 Base-Backbone interact. energy: -0.098 local terms energy: -72.371659 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -17.447 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -192.229916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.229916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.229916 (E_RNA) where: Base-Base interactions energy: -121.081 where: short stacking energy: -61.665 Base-Backbone interact. energy: -0.418 local terms energy: -70.730673 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -17.077 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: 454 Temperature: 1.100000 Total energy: -161.296388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.296388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.296388 (E_RNA) where: Base-Base interactions energy: -111.211 where: short stacking energy: -48.368 Base-Backbone interact. energy: 0.336 local terms energy: -50.421983 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -152.296605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.296605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.296605 (E_RNA) where: Base-Base interactions energy: -99.203 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.020 local terms energy: -53.074277 where: bonds (distance) C4'-P energy: -8.208 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -81.479386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.479386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.479386 (E_RNA) where: Base-Base interactions energy: -27.094 where: short stacking energy: -21.414 Base-Backbone interact. energy: -0.231 local terms energy: -54.153842 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -87.021565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.021565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.021565 (E_RNA) where: Base-Base interactions energy: -38.249 where: short stacking energy: -21.828 Base-Backbone interact. energy: 0.154 local terms energy: -48.926060 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -9.719 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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -65.631837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.631837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.631837 (E_RNA) where: Base-Base interactions energy: -18.273 where: short stacking energy: -18.373 Base-Backbone interact. energy: -0.883 local terms energy: -46.475497 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -8.030 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -66.638285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.638285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.638285 (E_RNA) where: Base-Base interactions energy: -29.404 where: short stacking energy: -15.163 Base-Backbone interact. energy: -0.486 local terms energy: -36.747795 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: 5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -212.408956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.408956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.408956 (E_RNA) where: Base-Base interactions energy: -136.265 where: short stacking energy: -65.254 Base-Backbone interact. energy: -0.011 local terms energy: -76.133736 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -194.897437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.897437 (E_RNA) where: Base-Base interactions energy: -119.191 where: short stacking energy: -57.603 Base-Backbone interact. energy: -0.966 local terms energy: -74.740068 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -159.413200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.413200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.413200 (E_RNA) where: Base-Base interactions energy: -98.849 where: short stacking energy: -41.491 Base-Backbone interact. energy: -0.184 local terms energy: -60.380094 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -190.225636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.225636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.225636 (E_RNA) where: Base-Base interactions energy: -120.750 where: short stacking energy: -52.045 Base-Backbone interact. energy: -0.819 local terms energy: -68.656592 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -164.821278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.821278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.821278 (E_RNA) where: Base-Base interactions energy: -105.276 where: short stacking energy: -45.596 Base-Backbone interact. energy: -0.712 local terms energy: -58.833714 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -10.394 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: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -153.983312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.983312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.983312 (E_RNA) where: Base-Base interactions energy: -94.130 where: short stacking energy: -42.526 Base-Backbone interact. energy: 0.643 local terms energy: -60.496910 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -81.648495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.648495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.648495 (E_RNA) where: Base-Base interactions energy: -22.102 where: short stacking energy: -22.102 Base-Backbone interact. energy: 0.094 local terms energy: -59.640831 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -82.562588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.562588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.562588 (E_RNA) where: Base-Base interactions energy: -40.044 where: short stacking energy: -19.333 Base-Backbone interact. energy: -0.653 local terms energy: -41.865592 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -11.654 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: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -69.750695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.750695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.750695 (E_RNA) where: Base-Base interactions energy: -29.210 where: short stacking energy: -17.485 Base-Backbone interact. energy: 0.530 local terms energy: -41.070870 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -10.442 flat angles C4'-P-C4' energy: -7.643 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: 2.453 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: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -71.085317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.085317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.085317 (E_RNA) where: Base-Base interactions energy: -39.619 where: short stacking energy: -22.415 Base-Backbone interact. energy: -0.179 local terms energy: -31.287880 where: bonds (distance) C4'-P energy: -5.665 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -8.455 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -208.785203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.785203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.785203 (E_RNA) where: Base-Base interactions energy: -135.524 where: short stacking energy: -50.020 Base-Backbone interact. energy: -0.167 local terms energy: -73.094190 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -201.767401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.767401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.767401 (E_RNA) where: Base-Base interactions energy: -125.135 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.421 local terms energy: -76.211379 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -188.163824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.163824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.163824 (E_RNA) where: Base-Base interactions energy: -117.944 where: short stacking energy: -53.190 Base-Backbone interact. energy: 0.491 local terms energy: -70.711446 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -167.660072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.660072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.660072 (E_RNA) where: Base-Base interactions energy: -98.554 where: short stacking energy: -56.352 Base-Backbone interact. energy: 0.517 local terms energy: -69.622596 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -18.016 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: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -152.208075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.208075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.208075 (E_RNA) where: Base-Base interactions energy: -81.392 where: short stacking energy: -38.047 Base-Backbone interact. energy: -0.565 local terms energy: -70.250886 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -167.276400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.276400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.276400 (E_RNA) where: Base-Base interactions energy: -111.480 where: short stacking energy: -53.870 Base-Backbone interact. energy: -0.545 local terms energy: -55.251504 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -12.166 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: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -88.823867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.823867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.823867 (E_RNA) where: Base-Base interactions energy: -30.884 where: short stacking energy: -28.594 Base-Backbone interact. energy: -0.147 local terms energy: -57.792934 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -8.771 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -86.225733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.225733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.225733 (E_RNA) where: Base-Base interactions energy: -41.810 where: short stacking energy: -17.312 Base-Backbone interact. energy: -0.409 local terms energy: -44.006309 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -8.050 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -70.606801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.606801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.606801 (E_RNA) where: Base-Base interactions energy: -26.393 where: short stacking energy: -18.392 Base-Backbone interact. energy: -0.251 local terms energy: -43.962848 where: bonds (distance) C4'-P energy: -8.772 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -2.378 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -63.750063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.750063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.750063 (E_RNA) where: Base-Base interactions energy: -18.426 where: short stacking energy: -18.161 Base-Backbone interact. energy: -0.092 local terms energy: -45.232344 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -10.041 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -216.227605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.227605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.227605 (E_RNA) where: Base-Base interactions energy: -147.879 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.007 local terms energy: -68.340993 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -15.173 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: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -206.325657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.325657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.325657 (E_RNA) where: Base-Base interactions energy: -130.566 where: short stacking energy: -58.387 Base-Backbone interact. energy: -0.292 local terms energy: -75.467757 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -16.743 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -180.729064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.729064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.729064 (E_RNA) where: Base-Base interactions energy: -111.213 where: short stacking energy: -51.128 Base-Backbone interact. energy: -0.141 local terms energy: -69.374841 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -170.745342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.745342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.745342 (E_RNA) where: Base-Base interactions energy: -109.632 where: short stacking energy: -38.110 Base-Backbone interact. energy: -0.180 local terms energy: -60.933018 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -160.053043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.053043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.053043 (E_RNA) where: Base-Base interactions energy: -106.004 where: short stacking energy: -26.238 Base-Backbone interact. energy: -0.061 local terms energy: -53.987629 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -135.860497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.860497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.860497 (E_RNA) where: Base-Base interactions energy: -84.998 where: short stacking energy: -32.786 Base-Backbone interact. energy: 1.051 local terms energy: -51.913238 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -1.911 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -91.459050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.459050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.459050 (E_RNA) where: Base-Base interactions energy: -35.945 where: short stacking energy: -31.786 Base-Backbone interact. energy: -0.095 local terms energy: -55.418697 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -86.036126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.036126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.036126 (E_RNA) where: Base-Base interactions energy: -34.930 where: short stacking energy: -23.546 Base-Backbone interact. energy: -0.248 local terms energy: -50.858008 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: 0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -74.663027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.663027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.663027 (E_RNA) where: Base-Base interactions energy: -21.235 where: short stacking energy: -21.235 Base-Backbone interact. energy: -0.016 local terms energy: -53.411848 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -65.336717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.336717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.336717 (E_RNA) where: Base-Base interactions energy: -20.836 where: short stacking energy: -16.417 Base-Backbone interact. energy: 1.346 local terms energy: -45.846221 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -2.812 tors. eta vs tors. theta energy: -1.433 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: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -212.852704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.852704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.852704 (E_RNA) where: Base-Base interactions energy: -140.256 where: short stacking energy: -56.330 Base-Backbone interact. energy: 0.284 local terms energy: -72.881583 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -209.867138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.867138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.867138 (E_RNA) where: Base-Base interactions energy: -132.016 where: short stacking energy: -48.099 Base-Backbone interact. energy: -0.100 local terms energy: -77.751236 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -19.466 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -183.971169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.971169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.971169 (E_RNA) where: Base-Base interactions energy: -111.947 where: short stacking energy: -49.766 Base-Backbone interact. energy: -0.057 local terms energy: -71.967067 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -10.793 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: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -170.255495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.255495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.255495 (E_RNA) where: Base-Base interactions energy: -100.157 where: short stacking energy: -44.236 Base-Backbone interact. energy: -0.349 local terms energy: -69.750111 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -153.274474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.274474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.274474 (E_RNA) where: Base-Base interactions energy: -90.721 where: short stacking energy: -45.598 Base-Backbone interact. energy: -1.276 local terms energy: -61.277139 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -11.314 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: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -158.066963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.066963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.066963 (E_RNA) where: Base-Base interactions energy: -98.464 where: short stacking energy: -47.659 Base-Backbone interact. energy: -0.231 local terms energy: -59.372473 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -91.366775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.366775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.366775 (E_RNA) where: Base-Base interactions energy: -33.383 where: short stacking energy: -25.472 Base-Backbone interact. energy: -0.062 local terms energy: -57.921263 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -78.027384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.027384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.027384 (E_RNA) where: Base-Base interactions energy: -22.187 where: short stacking energy: -22.187 Base-Backbone interact. energy: -0.016 local terms energy: -55.824216 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -77.904552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.904552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.904552 (E_RNA) where: Base-Base interactions energy: -28.719 where: short stacking energy: -16.144 Base-Backbone interact. energy: 0.003 local terms energy: -49.189038 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -1.688 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: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -87.871372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.871372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.871372 (E_RNA) where: Base-Base interactions energy: -43.955 where: short stacking energy: -25.036 Base-Backbone interact. energy: 2.634 local terms energy: -46.551010 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -8.663 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -208.190954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.190954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.190954 (E_RNA) where: Base-Base interactions energy: -133.227 where: short stacking energy: -54.486 Base-Backbone interact. energy: 0.256 local terms energy: -75.219835 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -16.783 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: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -210.798709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.798709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.798709 (E_RNA) where: Base-Base interactions energy: -136.475 where: short stacking energy: -50.916 Base-Backbone interact. energy: 0.298 local terms energy: -74.620972 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -7.747 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: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -189.587467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.587467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.587467 (E_RNA) where: Base-Base interactions energy: -112.670 where: short stacking energy: -56.069 Base-Backbone interact. energy: -0.323 local terms energy: -76.593620 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -16.106 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -165.170105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.170105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.170105 (E_RNA) where: Base-Base interactions energy: -96.310 where: short stacking energy: -45.636 Base-Backbone interact. energy: -0.011 local terms energy: -68.849442 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -162.666677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.666677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.666677 (E_RNA) where: Base-Base interactions energy: -105.721 where: short stacking energy: -45.786 Base-Backbone interact. energy: -0.224 local terms energy: -56.722213 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -9.452 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -144.942902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.942902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.942902 (E_RNA) where: Base-Base interactions energy: -82.255 where: short stacking energy: -38.291 Base-Backbone interact. energy: -0.404 local terms energy: -62.283144 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -91.131066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.131066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.131066 (E_RNA) where: Base-Base interactions energy: -44.935 where: short stacking energy: -30.467 Base-Backbone interact. energy: -0.123 local terms energy: -46.073252 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -6.727 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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -83.626437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.626437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.626437 (E_RNA) where: Base-Base interactions energy: -38.535 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.103 local terms energy: -44.988529 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -2.962 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: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -71.822221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.822221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.822221 (E_RNA) where: Base-Base interactions energy: -28.092 where: short stacking energy: -28.092 Base-Backbone interact. energy: -0.182 local terms energy: -43.548084 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -5.609 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: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -67.206328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.206328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.206328 (E_RNA) where: Base-Base interactions energy: -34.960 where: short stacking energy: -13.662 Base-Backbone interact. energy: -0.351 local terms energy: -31.894606 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: 1.627 tors. eta vs tors. theta energy: 2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -210.492659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.492659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.492659 (E_RNA) where: Base-Base interactions energy: -137.715 where: short stacking energy: -54.418 Base-Backbone interact. energy: 0.094 local terms energy: -72.871655 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -199.066687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.066687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.066687 (E_RNA) where: Base-Base interactions energy: -127.003 where: short stacking energy: -51.512 Base-Backbone interact. energy: -0.425 local terms energy: -71.638828 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -195.354429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.354429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.354429 (E_RNA) where: Base-Base interactions energy: -124.858 where: short stacking energy: -61.865 Base-Backbone interact. energy: -0.020 local terms energy: -70.476541 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -15.797 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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -170.232802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.232802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.232802 (E_RNA) where: Base-Base interactions energy: -108.993 where: short stacking energy: -44.615 Base-Backbone interact. energy: -0.435 local terms energy: -60.804821 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -7.189 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: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -181.577470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.577470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.577470 (E_RNA) where: Base-Base interactions energy: -117.615 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.752 local terms energy: -63.210761 where: bonds (distance) C4'-P energy: -8.008 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -161.267317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.267317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.267317 (E_RNA) where: Base-Base interactions energy: -95.446 where: short stacking energy: -48.534 Base-Backbone interact. energy: -0.089 local terms energy: -65.731703 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -80.856674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.856674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.856674 (E_RNA) where: Base-Base interactions energy: -36.214 where: short stacking energy: -21.396 Base-Backbone interact. energy: -0.020 local terms energy: -44.622037 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -71.782894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.782894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.782894 (E_RNA) where: Base-Base interactions energy: -29.797 where: short stacking energy: -14.870 Base-Backbone interact. energy: 0.338 local terms energy: -42.324031 where: bonds (distance) C4'-P energy: -5.574 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -80.862538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.862538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.862538 (E_RNA) where: Base-Base interactions energy: -34.724 where: short stacking energy: -27.434 Base-Backbone interact. energy: -0.168 local terms energy: -45.970444 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -3.528 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -79.924690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.924690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.924690 (E_RNA) where: Base-Base interactions energy: -25.244 where: short stacking energy: -24.020 Base-Backbone interact. energy: -0.015 local terms energy: -54.665146 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -223.661969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.661969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.661969 (E_RNA) where: Base-Base interactions energy: -146.677 where: short stacking energy: -62.921 Base-Backbone interact. energy: -0.100 local terms energy: -76.885203 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -10.435 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -194.111788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.111788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.111788 (E_RNA) where: Base-Base interactions energy: -131.656 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.362 local terms energy: -62.093933 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -189.575324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.575324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.575324 (E_RNA) where: Base-Base interactions energy: -130.191 where: short stacking energy: -54.647 Base-Backbone interact. energy: -0.839 local terms energy: -58.545093 where: bonds (distance) C4'-P energy: -8.312 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -170.728603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.728603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.728603 (E_RNA) where: Base-Base interactions energy: -106.497 where: short stacking energy: -44.937 Base-Backbone interact. energy: -0.111 local terms energy: -64.120734 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -14.316 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: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -161.401613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.401613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.401613 (E_RNA) where: Base-Base interactions energy: -108.764 where: short stacking energy: -44.752 Base-Backbone interact. energy: 0.282 local terms energy: -52.919352 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -156.280791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.280791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.280791 (E_RNA) where: Base-Base interactions energy: -95.014 where: short stacking energy: -41.098 Base-Backbone interact. energy: -0.007 local terms energy: -61.259593 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -86.416265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.416265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.416265 (E_RNA) where: Base-Base interactions energy: -40.499 where: short stacking energy: -34.616 Base-Backbone interact. energy: -0.083 local terms energy: -45.834333 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -8.242 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -8.205 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: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -85.785063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.785063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.785063 (E_RNA) where: Base-Base interactions energy: -31.286 where: short stacking energy: -25.483 Base-Backbone interact. energy: -0.093 local terms energy: -54.405966 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -11.586 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -71.102964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.102964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.102964 (E_RNA) where: Base-Base interactions energy: -28.564 where: short stacking energy: -18.885 Base-Backbone interact. energy: -0.197 local terms energy: -42.342344 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -4.415 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -71.858106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.858106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.858106 (E_RNA) where: Base-Base interactions energy: -20.132 where: short stacking energy: -19.055 Base-Backbone interact. energy: -1.235 local terms energy: -50.491966 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: 1.102 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: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -217.371760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.371760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.371760 (E_RNA) where: Base-Base interactions energy: -139.294 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.002 local terms energy: -78.075488 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -188.770619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.770619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.770619 (E_RNA) where: Base-Base interactions energy: -112.127 where: short stacking energy: -47.148 Base-Backbone interact. energy: -0.048 local terms energy: -76.596542 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -14.038 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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -200.409155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.409155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.409155 (E_RNA) where: Base-Base interactions energy: -124.752 where: short stacking energy: -29.609 Base-Backbone interact. energy: -2.075 local terms energy: -73.582292 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -15.680 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: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -194.113074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.113074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.113074 (E_RNA) where: Base-Base interactions energy: -125.068 where: short stacking energy: -45.414 Base-Backbone interact. energy: -1.067 local terms energy: -67.977638 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -14.636 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: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -178.730590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.730590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.730590 (E_RNA) where: Base-Base interactions energy: -113.440 where: short stacking energy: -51.989 Base-Backbone interact. energy: -0.116 local terms energy: -65.174649 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -175.841092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.841092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.841092 (E_RNA) where: Base-Base interactions energy: -108.408 where: short stacking energy: -54.286 Base-Backbone interact. energy: 1.835 local terms energy: -69.268046 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -16.409 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: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -100.671151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.671151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.671151 (E_RNA) where: Base-Base interactions energy: -39.445 where: short stacking energy: -23.661 Base-Backbone interact. energy: -0.028 local terms energy: -61.198306 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -77.299278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.299278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.299278 (E_RNA) where: Base-Base interactions energy: -31.588 where: short stacking energy: -21.701 Base-Backbone interact. energy: -0.619 local terms energy: -45.092046 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -9.770 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: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -100.828952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.828952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.828952 (E_RNA) where: Base-Base interactions energy: -51.736 where: short stacking energy: -14.643 Base-Backbone interact. energy: 0.431 local terms energy: -49.523995 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -2.436 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -74.581698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.581698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.581698 (E_RNA) where: Base-Base interactions energy: -23.982 where: short stacking energy: -5.841 Base-Backbone interact. energy: -0.317 local terms energy: -50.282818 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -0.347 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: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -210.761166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.761166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.761166 (E_RNA) where: Base-Base interactions energy: -144.280 where: short stacking energy: -49.999 Base-Backbone interact. energy: -0.011 local terms energy: -66.470719 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -17.334 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -208.311261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.311261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.311261 (E_RNA) where: Base-Base interactions energy: -128.159 where: short stacking energy: -59.938 Base-Backbone interact. energy: -0.087 local terms energy: -80.065152 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -20.720 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: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -197.821167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.821167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.821167 (E_RNA) where: Base-Base interactions energy: -120.538 where: short stacking energy: -57.154 Base-Backbone interact. energy: -0.001 local terms energy: -77.282954 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -187.960897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.960897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.960897 (E_RNA) where: Base-Base interactions energy: -122.910 where: short stacking energy: -43.419 Base-Backbone interact. energy: 0.026 local terms energy: -65.077550 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -157.527454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.527454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.527454 (E_RNA) where: Base-Base interactions energy: -101.257 where: short stacking energy: -38.654 Base-Backbone interact. energy: -0.356 local terms energy: -55.914997 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -0.888 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -86.635055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.635055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.635055 (E_RNA) where: Base-Base interactions energy: -33.319 where: short stacking energy: -24.474 Base-Backbone interact. energy: -0.214 local terms energy: -53.101982 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -2.640 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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -167.994002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.994002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.994002 (E_RNA) where: Base-Base interactions energy: -108.478 where: short stacking energy: -37.334 Base-Backbone interact. energy: -0.221 local terms energy: -59.295181 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -78.277163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.277163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.277163 (E_RNA) where: Base-Base interactions energy: -27.938 where: short stacking energy: -11.906 Base-Backbone interact. energy: 0.613 local terms energy: -50.952906 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: 4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -91.687164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.687164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.687164 (E_RNA) where: Base-Base interactions energy: -48.060 where: short stacking energy: -20.319 Base-Backbone interact. energy: 0.276 local terms energy: -43.903327 where: bonds (distance) C4'-P energy: -6.170 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -4.370 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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -82.453925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.453925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.453925 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -21.848 Base-Backbone interact. energy: -0.210 local terms energy: -44.827107 where: bonds (distance) C4'-P energy: -9.077 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -9.801 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -224.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.833104 (E_RNA) where: Base-Base interactions energy: -146.072 where: short stacking energy: -58.952 Base-Backbone interact. energy: -0.105 local terms energy: -78.656022 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -197.379619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.379619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.379619 (E_RNA) where: Base-Base interactions energy: -125.428 where: short stacking energy: -56.660 Base-Backbone interact. energy: -0.265 local terms energy: -71.686866 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -12.149 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -193.337449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.337449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.337449 (E_RNA) where: Base-Base interactions energy: -119.684 where: short stacking energy: -59.468 Base-Backbone interact. energy: 0.096 local terms energy: -73.749347 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -182.114764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.114764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.114764 (E_RNA) where: Base-Base interactions energy: -127.220 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.640 local terms energy: -54.255186 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -9.446 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: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -173.104266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.104266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.104266 (E_RNA) where: Base-Base interactions energy: -106.770 where: short stacking energy: -49.090 Base-Backbone interact. energy: 0.021 local terms energy: -66.354983 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -13.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -96.152539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.152539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.152539 (E_RNA) where: Base-Base interactions energy: -47.557 where: short stacking energy: -32.307 Base-Backbone interact. energy: -0.087 local terms energy: -48.508183 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -9.863 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -163.567654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.567654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.567654 (E_RNA) where: Base-Base interactions energy: -96.635 where: short stacking energy: -40.962 Base-Backbone interact. energy: -0.182 local terms energy: -66.750590 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -75.295469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.295469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.295469 (E_RNA) where: Base-Base interactions energy: -31.405 where: short stacking energy: -15.423 Base-Backbone interact. energy: -0.448 local terms energy: -43.442955 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: 1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -75.175914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.175914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.175914 (E_RNA) where: Base-Base interactions energy: -32.625 where: short stacking energy: -17.943 Base-Backbone interact. energy: 0.997 local terms energy: -43.547932 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: 3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -69.793039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.793039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.793039 (E_RNA) where: Base-Base interactions energy: -22.424 where: short stacking energy: -22.424 Base-Backbone interact. energy: -0.352 local terms energy: -47.017150 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -4.821 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: 465 Temperature: 0.900000 Total energy: -209.769520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.769520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.769520 (E_RNA) where: Base-Base interactions energy: -136.710 where: short stacking energy: -53.670 Base-Backbone interact. energy: 0.011 local terms energy: -73.071295 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -198.196831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.196831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.196831 (E_RNA) where: Base-Base interactions energy: -122.335 where: short stacking energy: -55.204 Base-Backbone interact. energy: -0.051 local terms energy: -75.810472 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -18.637 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -200.094048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.094048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.094048 (E_RNA) where: Base-Base interactions energy: -129.001 where: short stacking energy: -60.847 Base-Backbone interact. energy: -1.104 local terms energy: -69.988857 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -16.625 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: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -166.124372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.124372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.124372 (E_RNA) where: Base-Base interactions energy: -108.934 where: short stacking energy: -51.598 Base-Backbone interact. energy: -0.017 local terms energy: -57.173717 where: bonds (distance) C4'-P energy: -9.276 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -190.281112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.281112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.281112 (E_RNA) where: Base-Base interactions energy: -117.762 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.004 local terms energy: -72.515661 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -19.713 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -155.797641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.797641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.797641 (E_RNA) where: Base-Base interactions energy: -94.087 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.979 local terms energy: -60.731471 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -83.982605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.982605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.982605 (E_RNA) where: Base-Base interactions energy: -28.943 where: short stacking energy: -21.398 Base-Backbone interact. energy: -0.104 local terms energy: -54.934938 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -76.307934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.307934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.307934 (E_RNA) where: Base-Base interactions energy: -22.872 where: short stacking energy: -9.985 Base-Backbone interact. energy: 0.197 local terms energy: -53.632871 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: 0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -70.630337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.630337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.630337 (E_RNA) where: Base-Base interactions energy: -23.055 where: short stacking energy: -7.970 Base-Backbone interact. energy: -0.040 local terms energy: -47.535111 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -0.645 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: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -65.674547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.674547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.674547 (E_RNA) where: Base-Base interactions energy: -20.157 where: short stacking energy: -18.317 Base-Backbone interact. energy: -0.188 local terms energy: -45.329903 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -197.101907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.101907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.101907 (E_RNA) where: Base-Base interactions energy: -124.517 where: short stacking energy: -57.079 Base-Backbone interact. energy: -0.010 local terms energy: -72.574555 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -212.670939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.670939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.670939 (E_RNA) where: Base-Base interactions energy: -136.427 where: short stacking energy: -53.024 Base-Backbone interact. energy: -0.063 local terms energy: -76.180793 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -18.868 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -211.351165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.351165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.351165 (E_RNA) where: Base-Base interactions energy: -136.892 where: short stacking energy: -62.521 Base-Backbone interact. energy: -0.676 local terms energy: -73.783002 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -17.799 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: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -192.376753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.376753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.376753 (E_RNA) where: Base-Base interactions energy: -128.172 where: short stacking energy: -59.155 Base-Backbone interact. energy: -0.160 local terms energy: -64.044622 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -193.073775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.073775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.073775 (E_RNA) where: Base-Base interactions energy: -124.983 where: short stacking energy: -59.404 Base-Backbone interact. energy: -0.715 local terms energy: -67.376153 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -165.012130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.012130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.012130 (E_RNA) where: Base-Base interactions energy: -105.369 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.821 local terms energy: -58.821362 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -92.622978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.622978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.622978 (E_RNA) where: Base-Base interactions energy: -36.286 where: short stacking energy: -24.641 Base-Backbone interact. energy: -0.061 local terms energy: -56.276030 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -79.479294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.479294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.479294 (E_RNA) where: Base-Base interactions energy: -35.561 where: short stacking energy: -21.418 Base-Backbone interact. energy: -0.515 local terms energy: -43.403884 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -10.949 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: 0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -103.792621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.792621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.792621 (E_RNA) where: Base-Base interactions energy: -49.169 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.021 local terms energy: -54.603013 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -78.882712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.882712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.882712 (E_RNA) where: Base-Base interactions energy: -40.392 where: short stacking energy: -34.139 Base-Backbone interact. energy: -0.176 local terms energy: -38.315078 where: bonds (distance) C4'-P energy: -7.979 bonds (distance) P-C4' energy: -7.607 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -0.230 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: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -202.830327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.830327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.830327 (E_RNA) where: Base-Base interactions energy: -129.600 where: short stacking energy: -67.770 Base-Backbone interact. energy: -0.016 local terms energy: -73.214257 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -217.022178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.022178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.022178 (E_RNA) where: Base-Base interactions energy: -149.533 where: short stacking energy: -57.096 Base-Backbone interact. energy: -0.004 local terms energy: -67.485839 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -18.787 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: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -198.467386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.467386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.467386 (E_RNA) where: Base-Base interactions energy: -126.294 where: short stacking energy: -59.114 Base-Backbone interact. energy: -0.053 local terms energy: -72.120920 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -187.641798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.641798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.641798 (E_RNA) where: Base-Base interactions energy: -121.973 where: short stacking energy: -56.484 Base-Backbone interact. energy: -0.197 local terms energy: -65.472257 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -184.627468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.627468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.627468 (E_RNA) where: Base-Base interactions energy: -117.596 where: short stacking energy: -63.060 Base-Backbone interact. energy: -0.007 local terms energy: -67.025194 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -169.891092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.891092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.891092 (E_RNA) where: Base-Base interactions energy: -99.212 where: short stacking energy: -45.559 Base-Backbone interact. energy: -0.025 local terms energy: -70.654527 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -81.845937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.845937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.845937 (E_RNA) where: Base-Base interactions energy: -33.758 where: short stacking energy: -33.345 Base-Backbone interact. energy: -0.109 local terms energy: -47.978866 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -4.769 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: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -81.326391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.326391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.326391 (E_RNA) where: Base-Base interactions energy: -28.113 where: short stacking energy: -27.002 Base-Backbone interact. energy: -1.394 local terms energy: -51.818857 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -83.569583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.569583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.569583 (E_RNA) where: Base-Base interactions energy: -38.624 where: short stacking energy: -16.378 Base-Backbone interact. energy: 1.774 local terms energy: -46.718868 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -89.919771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.919771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.919771 (E_RNA) where: Base-Base interactions energy: -40.344 where: short stacking energy: -19.609 Base-Backbone interact. energy: -0.288 local terms energy: -49.288361 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -10.213 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -1.585 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -215.159897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.159897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.159897 (E_RNA) where: Base-Base interactions energy: -144.901 where: short stacking energy: -63.908 Base-Backbone interact. energy: -0.035 local terms energy: -70.223292 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -20.637 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -200.119133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.119133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.119133 (E_RNA) where: Base-Base interactions energy: -129.718 where: short stacking energy: -68.563 Base-Backbone interact. energy: -0.008 local terms energy: -70.392917 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -204.569505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.569505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.569505 (E_RNA) where: Base-Base interactions energy: -136.683 where: short stacking energy: -63.033 Base-Backbone interact. energy: -0.355 local terms energy: -67.531654 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -182.830013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.830013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.830013 (E_RNA) where: Base-Base interactions energy: -126.638 where: short stacking energy: -38.017 Base-Backbone interact. energy: 0.442 local terms energy: -56.634561 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -10.019 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: 468 Temperature: 1.100000 Total energy: -194.106214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.106214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.106214 (E_RNA) where: Base-Base interactions energy: -125.462 where: short stacking energy: -55.311 Base-Backbone interact. energy: -0.066 local terms energy: -68.578957 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -174.959660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.959660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.959660 (E_RNA) where: Base-Base interactions energy: -110.807 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.004 local terms energy: -64.148475 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -15.186 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -88.114288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.114288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.114288 (E_RNA) where: Base-Base interactions energy: -27.828 where: short stacking energy: -26.430 Base-Backbone interact. energy: -0.059 local terms energy: -60.227726 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -88.236460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.236460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.236460 (E_RNA) where: Base-Base interactions energy: -36.929 where: short stacking energy: -22.874 Base-Backbone interact. energy: -0.162 local terms energy: -51.145152 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -70.434310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.434310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.434310 (E_RNA) where: Base-Base interactions energy: -19.720 where: short stacking energy: -9.662 Base-Backbone interact. energy: 1.114 local terms energy: -51.828049 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -11.798 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -70.323100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.323100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.323100 (E_RNA) where: Base-Base interactions energy: -19.066 where: short stacking energy: -18.138 Base-Backbone interact. energy: -0.173 local terms energy: -51.084157 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -217.524314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.524314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.524314 (E_RNA) where: Base-Base interactions energy: -138.252 where: short stacking energy: -51.774 Base-Backbone interact. energy: -0.033 local terms energy: -79.238464 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -206.492969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.492969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.492969 (E_RNA) where: Base-Base interactions energy: -133.050 where: short stacking energy: -60.685 Base-Backbone interact. energy: -0.319 local terms energy: -73.123806 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -11.150 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: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -199.763341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.763341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.763341 (E_RNA) where: Base-Base interactions energy: -128.579 where: short stacking energy: -58.855 Base-Backbone interact. energy: -0.029 local terms energy: -71.155759 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -168.918529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.918529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.918529 (E_RNA) where: Base-Base interactions energy: -102.475 where: short stacking energy: -43.623 Base-Backbone interact. energy: -1.061 local terms energy: -65.382117 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -202.305429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.305429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.305429 (E_RNA) where: Base-Base interactions energy: -132.477 where: short stacking energy: -56.241 Base-Backbone interact. energy: -0.456 local terms energy: -69.372578 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -175.360565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.360565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.360565 (E_RNA) where: Base-Base interactions energy: -109.250 where: short stacking energy: -54.920 Base-Backbone interact. energy: -0.536 local terms energy: -65.574340 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -18.437 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -79.431709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.431709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.431709 (E_RNA) where: Base-Base interactions energy: -29.042 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.076 local terms energy: -50.313325 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -9.325 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -80.805755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.805755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.805755 (E_RNA) where: Base-Base interactions energy: -32.443 where: short stacking energy: -23.936 Base-Backbone interact. energy: 0.007 local terms energy: -48.369341 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -10.833 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -82.745127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745127 (E_RNA) where: Base-Base interactions energy: -31.971 where: short stacking energy: -21.993 Base-Backbone interact. energy: -0.273 local terms energy: -50.501056 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -1.219 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -68.625075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.625075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.625075 (E_RNA) where: Base-Base interactions energy: -20.414 where: short stacking energy: -19.732 Base-Backbone interact. energy: -0.174 local terms energy: -48.036804 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -212.457448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.457448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.457448 (E_RNA) where: Base-Base interactions energy: -141.120 where: short stacking energy: -59.132 Base-Backbone interact. energy: -0.104 local terms energy: -71.233963 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -2.671 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -199.320639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.320639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.320639 (E_RNA) where: Base-Base interactions energy: -126.771 where: short stacking energy: -63.424 Base-Backbone interact. energy: 1.402 local terms energy: -73.951693 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -201.680853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.680853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.680853 (E_RNA) where: Base-Base interactions energy: -129.032 where: short stacking energy: -60.535 Base-Backbone interact. energy: -0.134 local terms energy: -72.514758 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -10.321 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -191.037481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.037481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.037481 (E_RNA) where: Base-Base interactions energy: -129.042 where: short stacking energy: -54.582 Base-Backbone interact. energy: -0.580 local terms energy: -61.415144 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -15.895 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -185.197241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.197241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.197241 (E_RNA) where: Base-Base interactions energy: -117.924 where: short stacking energy: -50.238 Base-Backbone interact. energy: -0.114 local terms energy: -67.159189 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -11.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -127.721059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.721059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.721059 (E_RNA) where: Base-Base interactions energy: -78.463 where: short stacking energy: -34.213 Base-Backbone interact. energy: -0.118 local terms energy: -49.140406 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -103.562226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.562226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.562226 (E_RNA) where: Base-Base interactions energy: -45.641 where: short stacking energy: -17.417 Base-Backbone interact. energy: -0.407 local terms energy: -57.514183 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -85.336568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.336568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.336568 (E_RNA) where: Base-Base interactions energy: -32.420 where: short stacking energy: -32.420 Base-Backbone interact. energy: -0.355 local terms energy: -52.561439 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -5.844 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -71.101512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.101512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.101512 (E_RNA) where: Base-Base interactions energy: -29.664 where: short stacking energy: -16.237 Base-Backbone interact. energy: 0.181 local terms energy: -41.619246 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -10.011 flat angles C4'-P-C4' energy: -9.600 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -70.983766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.983766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.983766 (E_RNA) where: Base-Base interactions energy: -31.019 where: short stacking energy: -20.285 Base-Backbone interact. energy: -0.097 local terms energy: -39.868076 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -4.578 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: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -212.010183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.010183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.010183 (E_RNA) where: Base-Base interactions energy: -140.268 where: short stacking energy: -56.483 Base-Backbone interact. energy: -0.004 local terms energy: -71.738573 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -200.147171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.147171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.147171 (E_RNA) where: Base-Base interactions energy: -124.339 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.018 local terms energy: -75.790076 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -199.296626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.296626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.296626 (E_RNA) where: Base-Base interactions energy: -123.789 where: short stacking energy: -61.354 Base-Backbone interact. energy: -0.012 local terms energy: -75.495518 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -20.156 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -191.947516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.947516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.947516 (E_RNA) where: Base-Base interactions energy: -124.729 where: short stacking energy: -55.437 Base-Backbone interact. energy: -0.108 local terms energy: -67.111024 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -13.559 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -164.284957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.284957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.284957 (E_RNA) where: Base-Base interactions energy: -105.426 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.267 local terms energy: -58.591583 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -12.515 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: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -150.218659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.218659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.218659 (E_RNA) where: Base-Base interactions energy: -92.995 where: short stacking energy: -39.680 Base-Backbone interact. energy: -0.523 local terms energy: -56.700347 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -7.738 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -86.891543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.891543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.891543 (E_RNA) where: Base-Base interactions energy: -34.978 where: short stacking energy: -18.089 Base-Backbone interact. energy: 0.179 local terms energy: -52.091920 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -1.973 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -86.845252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.845252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.845252 (E_RNA) where: Base-Base interactions energy: -37.560 where: short stacking energy: -13.294 Base-Backbone interact. energy: -0.166 local terms energy: -49.118954 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -9.689 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: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -73.449443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.449443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.449443 (E_RNA) where: Base-Base interactions energy: -28.926 where: short stacking energy: -19.909 Base-Backbone interact. energy: 1.116 local terms energy: -45.639412 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -72.053721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.053721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.053721 (E_RNA) where: Base-Base interactions energy: -30.987 where: short stacking energy: -16.677 Base-Backbone interact. energy: -0.366 local terms energy: -40.700114 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -9.788 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: 4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -199.574375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.574375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.574375 (E_RNA) where: Base-Base interactions energy: -125.710 where: short stacking energy: -55.269 Base-Backbone interact. energy: 0.008 local terms energy: -73.872530 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -12.899 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -213.612250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.612250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.612250 (E_RNA) where: Base-Base interactions energy: -141.236 where: short stacking energy: -53.103 Base-Backbone interact. energy: -0.206 local terms energy: -72.169956 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -20.616 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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -209.352031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.352031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.352031 (E_RNA) where: Base-Base interactions energy: -138.265 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.731 local terms energy: -70.356591 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -17.611 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -196.872985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.872985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.872985 (E_RNA) where: Base-Base interactions energy: -125.112 where: short stacking energy: -53.875 Base-Backbone interact. energy: 0.058 local terms energy: -71.819382 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -11.118 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -147.583286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.583286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.583286 (E_RNA) where: Base-Base interactions energy: -84.448 where: short stacking energy: -41.729 Base-Backbone interact. energy: 0.797 local terms energy: -63.932111 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -169.422065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.422065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.422065 (E_RNA) where: Base-Base interactions energy: -102.727 where: short stacking energy: -52.262 Base-Backbone interact. energy: -0.011 local terms energy: -66.683909 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -16.472 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -82.634066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.634066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.634066 (E_RNA) where: Base-Base interactions energy: -28.345 where: short stacking energy: -28.345 Base-Backbone interact. energy: -0.732 local terms energy: -53.557279 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -8.951 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -5.958 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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -87.136347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.136347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.136347 (E_RNA) where: Base-Base interactions energy: -40.530 where: short stacking energy: -22.817 Base-Backbone interact. energy: -0.230 local terms energy: -46.376646 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -0.820 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -77.592156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.592156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.592156 (E_RNA) where: Base-Base interactions energy: -23.928 where: short stacking energy: -23.928 Base-Backbone interact. energy: -0.090 local terms energy: -53.574448 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -7.100 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -79.822869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.822869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.822869 (E_RNA) where: Base-Base interactions energy: -32.727 where: short stacking energy: -21.171 Base-Backbone interact. energy: -0.066 local terms energy: -47.030278 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -202.247064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.247064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.247064 (E_RNA) where: Base-Base interactions energy: -127.994 where: short stacking energy: -57.401 Base-Backbone interact. energy: -0.747 local terms energy: -73.505969 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -14.952 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -210.324663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.324663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.324663 (E_RNA) where: Base-Base interactions energy: -136.214 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.669 local terms energy: -73.442200 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -202.019734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.019734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.019734 (E_RNA) where: Base-Base interactions energy: -136.925 where: short stacking energy: -46.056 Base-Backbone interact. energy: -0.016 local terms energy: -65.078817 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -190.351127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.351127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.351127 (E_RNA) where: Base-Base interactions energy: -124.618 where: short stacking energy: -44.863 Base-Backbone interact. energy: 1.133 local terms energy: -66.865822 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -159.410782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.410782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.410782 (E_RNA) where: Base-Base interactions energy: -88.964 where: short stacking energy: -50.673 Base-Backbone interact. energy: -0.065 local terms energy: -70.381830 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -10.662 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: 473 Temperature: 1.150000 Total energy: -86.299700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.299700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.299700 (E_RNA) where: Base-Base interactions energy: -33.784 where: short stacking energy: -33.784 Base-Backbone interact. energy: -0.024 local terms energy: -52.491684 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -156.581095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.581095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.581095 (E_RNA) where: Base-Base interactions energy: -100.037 where: short stacking energy: -47.285 Base-Backbone interact. energy: -0.373 local terms energy: -56.171332 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -86.614366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.614366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.614366 (E_RNA) where: Base-Base interactions energy: -29.482 where: short stacking energy: -29.482 Base-Backbone interact. energy: 0.078 local terms energy: -57.210931 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -75.224778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.224778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.224778 (E_RNA) where: Base-Base interactions energy: -24.160 where: short stacking energy: -22.453 Base-Backbone interact. energy: -0.058 local terms energy: -51.007012 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -5.077 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -92.908637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.908637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.908637 (E_RNA) where: Base-Base interactions energy: -39.252 where: short stacking energy: -24.207 Base-Backbone interact. energy: -0.034 local terms energy: -53.621963 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -211.916367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.916367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.916367 (E_RNA) where: Base-Base interactions energy: -138.806 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.019 local terms energy: -73.090717 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -191.772483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.772483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.772483 (E_RNA) where: Base-Base interactions energy: -121.107 where: short stacking energy: -47.373 Base-Backbone interact. energy: -0.137 local terms energy: -70.529347 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -191.855002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.855002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.855002 (E_RNA) where: Base-Base interactions energy: -121.649 where: short stacking energy: -56.524 Base-Backbone interact. energy: -0.399 local terms energy: -69.807539 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -200.013932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.013932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.013932 (E_RNA) where: Base-Base interactions energy: -131.120 where: short stacking energy: -58.342 Base-Backbone interact. energy: -0.020 local terms energy: -68.874065 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -98.858586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.858586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.858586 (E_RNA) where: Base-Base interactions energy: -51.141 where: short stacking energy: -30.830 Base-Backbone interact. energy: -0.124 local terms energy: -47.594074 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -145.727629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.727629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.727629 (E_RNA) where: Base-Base interactions energy: -98.117 where: short stacking energy: -33.863 Base-Backbone interact. energy: -0.959 local terms energy: -46.652080 where: bonds (distance) C4'-P energy: -9.513 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -76.520342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.520342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.520342 (E_RNA) where: Base-Base interactions energy: -20.293 where: short stacking energy: -20.293 Base-Backbone interact. energy: -0.121 local terms energy: -56.106400 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -111.123143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.123143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.123143 (E_RNA) where: Base-Base interactions energy: -58.901 where: short stacking energy: -35.325 Base-Backbone interact. energy: 0.613 local terms energy: -52.835207 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: 1.260 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -85.764436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.764436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.764436 (E_RNA) where: Base-Base interactions energy: -35.577 where: short stacking energy: -32.304 Base-Backbone interact. energy: 1.557 local terms energy: -51.744539 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -67.910517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.910517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.910517 (E_RNA) where: Base-Base interactions energy: -23.944 where: short stacking energy: -19.222 Base-Backbone interact. energy: -0.133 local terms energy: -43.833767 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -5.840 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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -216.648562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.648562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.648562 (E_RNA) where: Base-Base interactions energy: -138.589 where: short stacking energy: -65.584 Base-Backbone interact. energy: -0.610 local terms energy: -77.450371 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -206.126946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.126946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.126946 (E_RNA) where: Base-Base interactions energy: -131.895 where: short stacking energy: -63.246 Base-Backbone interact. energy: 0.954 local terms energy: -75.186292 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -198.387145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.387145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.387145 (E_RNA) where: Base-Base interactions energy: -122.630 where: short stacking energy: -49.996 Base-Backbone interact. energy: -0.326 local terms energy: -75.430907 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -197.212726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.212726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.212726 (E_RNA) where: Base-Base interactions energy: -138.936 where: short stacking energy: -58.635 Base-Backbone interact. energy: -0.437 local terms energy: -57.840051 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -116.318549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.318549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.318549 (E_RNA) where: Base-Base interactions energy: -61.098 where: short stacking energy: -32.687 Base-Backbone interact. energy: -0.048 local terms energy: -55.173043 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -136.787544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.787544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.787544 (E_RNA) where: Base-Base interactions energy: -77.050 where: short stacking energy: -35.999 Base-Backbone interact. energy: -0.284 local terms energy: -59.453122 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -10.457 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -8.542 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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -87.108597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.108597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.108597 (E_RNA) where: Base-Base interactions energy: -21.906 where: short stacking energy: -21.390 Base-Backbone interact. energy: -1.135 local terms energy: -64.066930 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -9.550 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -79.045721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.045721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.045721 (E_RNA) where: Base-Base interactions energy: -30.392 where: short stacking energy: -23.844 Base-Backbone interact. energy: -0.062 local terms energy: -48.591767 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -11.695 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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -68.142490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.142490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.142490 (E_RNA) where: Base-Base interactions energy: -25.111 where: short stacking energy: -20.240 Base-Backbone interact. energy: -0.332 local terms energy: -42.698952 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -73.285876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.285876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.285876 (E_RNA) where: Base-Base interactions energy: -37.391 where: short stacking energy: -12.810 Base-Backbone interact. energy: 0.764 local terms energy: -36.659473 where: bonds (distance) C4'-P energy: -7.955 bonds (distance) P-C4' energy: -10.268 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -9.128 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -212.021035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.021035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.021035 (E_RNA) where: Base-Base interactions energy: -136.981 where: short stacking energy: -62.088 Base-Backbone interact. energy: -0.025 local terms energy: -75.014315 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -17.557 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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -210.966092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.966092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.966092 (E_RNA) where: Base-Base interactions energy: -134.572 where: short stacking energy: -56.307 Base-Backbone interact. energy: -0.063 local terms energy: -76.331255 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -16.633 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -196.860561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.860561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.860561 (E_RNA) where: Base-Base interactions energy: -126.079 where: short stacking energy: -47.085 Base-Backbone interact. energy: -0.138 local terms energy: -70.644332 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -200.911272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.911272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.911272 (E_RNA) where: Base-Base interactions energy: -132.448 where: short stacking energy: -49.941 Base-Backbone interact. energy: 0.296 local terms energy: -68.758928 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -10.766 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -145.937386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.937386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.937386 (E_RNA) where: Base-Base interactions energy: -91.041 where: short stacking energy: -35.246 Base-Backbone interact. energy: -0.791 local terms energy: -54.105933 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -92.234986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.234986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.234986 (E_RNA) where: Base-Base interactions energy: -46.091 where: short stacking energy: -20.664 Base-Backbone interact. energy: -0.150 local terms energy: -45.993417 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -3.315 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: 476 Temperature: 1.200000 Total energy: -88.852626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.852626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.852626 (E_RNA) where: Base-Base interactions energy: -32.456 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.558 local terms energy: -55.838548 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -0.717 tors. eta vs tors. theta energy: -8.608 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: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -77.779910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.779910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.779910 (E_RNA) where: Base-Base interactions energy: -31.218 where: short stacking energy: -21.520 Base-Backbone interact. energy: -0.390 local terms energy: -46.171694 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -10.979 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -93.611165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.611165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.611165 (E_RNA) where: Base-Base interactions energy: -44.168 where: short stacking energy: -20.565 Base-Backbone interact. energy: -0.217 local terms energy: -49.226315 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -74.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.563951 (E_RNA) where: Base-Base interactions energy: -27.353 where: short stacking energy: -25.207 Base-Backbone interact. energy: -0.287 local terms energy: -46.923822 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -211.240278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.240278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.240278 (E_RNA) where: Base-Base interactions energy: -141.683 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.010 local terms energy: -69.546670 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -215.389370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.389370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.389370 (E_RNA) where: Base-Base interactions energy: -141.384 where: short stacking energy: -61.733 Base-Backbone interact. energy: 0.088 local terms energy: -74.093202 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -199.176285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.176285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.176285 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -48.821 Base-Backbone interact. energy: -0.207 local terms energy: -76.978381 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -148.367283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.367283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.367283 (E_RNA) where: Base-Base interactions energy: -88.284 where: short stacking energy: -41.875 Base-Backbone interact. energy: -0.649 local terms energy: -59.433731 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -178.917728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.917728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.917728 (E_RNA) where: Base-Base interactions energy: -121.921 where: short stacking energy: -45.971 Base-Backbone interact. energy: -0.371 local terms energy: -56.625894 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -83.896579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.896579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.896579 (E_RNA) where: Base-Base interactions energy: -35.093 where: short stacking energy: -11.432 Base-Backbone interact. energy: -2.217 local terms energy: -46.586475 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -7.271 flat angles P-C4'-P energy: -8.543 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: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -93.252833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.252833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.252833 (E_RNA) where: Base-Base interactions energy: -40.730 where: short stacking energy: -32.604 Base-Backbone interact. energy: -0.154 local terms energy: -52.368538 where: bonds (distance) C4'-P energy: -9.499 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -82.475209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.475209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.475209 (E_RNA) where: Base-Base interactions energy: -38.109 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.197 local terms energy: -44.169004 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -91.254236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.254236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.254236 (E_RNA) where: Base-Base interactions energy: -45.369 where: short stacking energy: -25.056 Base-Backbone interact. energy: -0.665 local terms energy: -45.220261 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -64.283864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.283864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.283864 (E_RNA) where: Base-Base interactions energy: -23.310 where: short stacking energy: -13.540 Base-Backbone interact. energy: 0.447 local terms energy: -41.420883 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -205.816924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.816924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.816924 (E_RNA) where: Base-Base interactions energy: -134.114 where: short stacking energy: -58.820 Base-Backbone interact. energy: -0.091 local terms energy: -71.611866 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -206.334301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.334301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.334301 (E_RNA) where: Base-Base interactions energy: -133.902 where: short stacking energy: -56.707 Base-Backbone interact. energy: -0.357 local terms energy: -72.075403 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -15.613 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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -208.107491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.107491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.107491 (E_RNA) where: Base-Base interactions energy: -134.174 where: short stacking energy: -55.067 Base-Backbone interact. energy: -0.020 local terms energy: -73.913281 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -163.712200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.712200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.712200 (E_RNA) where: Base-Base interactions energy: -107.565 where: short stacking energy: -51.027 Base-Backbone interact. energy: -0.609 local terms energy: -55.537667 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -176.541843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.541843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.541843 (E_RNA) where: Base-Base interactions energy: -105.466 where: short stacking energy: -55.575 Base-Backbone interact. energy: -0.114 local terms energy: -70.962109 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -82.151772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.151772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.151772 (E_RNA) where: Base-Base interactions energy: -25.044 where: short stacking energy: -21.606 Base-Backbone interact. energy: -0.336 local terms energy: -56.772209 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -84.778987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.778987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.778987 (E_RNA) where: Base-Base interactions energy: -35.667 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.108 local terms energy: -49.003776 where: bonds (distance) C4'-P energy: -8.984 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -11.944 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -91.937520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.937520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.937520 (E_RNA) where: Base-Base interactions energy: -43.920 where: short stacking energy: -16.246 Base-Backbone interact. energy: -0.044 local terms energy: -47.973736 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -8.098 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: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -81.760416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.760416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.760416 (E_RNA) where: Base-Base interactions energy: -31.806 where: short stacking energy: -18.733 Base-Backbone interact. energy: -1.247 local terms energy: -48.707411 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: 4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -76.494232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.494232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.494232 (E_RNA) where: Base-Base interactions energy: -31.578 where: short stacking energy: -23.728 Base-Backbone interact. energy: 0.012 local terms energy: -44.928918 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -210.923383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.923383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.923383 (E_RNA) where: Base-Base interactions energy: -139.421 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.106 local terms energy: -71.395736 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -16.585 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: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -206.159606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.159606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.159606 (E_RNA) where: Base-Base interactions energy: -137.542 where: short stacking energy: -56.818 Base-Backbone interact. energy: 2.101 local terms energy: -70.719137 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -15.701 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: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -212.907102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.907102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.907102 (E_RNA) where: Base-Base interactions energy: -142.777 where: short stacking energy: -54.698 Base-Backbone interact. energy: -0.008 local terms energy: -70.121541 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -11.061 flat angles P-C4'-P energy: -8.840 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -184.620933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.620933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.620933 (E_RNA) where: Base-Base interactions energy: -117.552 where: short stacking energy: -37.350 Base-Backbone interact. energy: -1.033 local terms energy: -66.036385 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -8.222 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: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -168.771279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.771279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.771279 (E_RNA) where: Base-Base interactions energy: -103.017 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.287 local terms energy: -65.467067 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -11.729 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: 479 Temperature: 1.150000 Total energy: -91.581621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.581621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.581621 (E_RNA) where: Base-Base interactions energy: -34.722 where: short stacking energy: -17.713 Base-Backbone interact. energy: -0.560 local terms energy: -56.298821 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: 4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -102.666407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.666407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.666407 (E_RNA) where: Base-Base interactions energy: -47.261 where: short stacking energy: -41.354 Base-Backbone interact. energy: 2.105 local terms energy: -57.510552 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -5.703 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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -72.655030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.655030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.655030 (E_RNA) where: Base-Base interactions energy: -18.272 where: short stacking energy: -17.742 Base-Backbone interact. energy: -0.213 local terms energy: -54.170046 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -83.030638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.030638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.030638 (E_RNA) where: Base-Base interactions energy: -31.409 where: short stacking energy: -31.409 Base-Backbone interact. energy: -0.020 local terms energy: -51.601580 where: bonds (distance) C4'-P energy: -8.476 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -67.622376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.622376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.622376 (E_RNA) where: Base-Base interactions energy: -19.817 where: short stacking energy: -17.195 Base-Backbone interact. energy: -0.152 local terms energy: -47.653377 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -199.759391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.759391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.759391 (E_RNA) where: Base-Base interactions energy: -126.172 where: short stacking energy: -57.299 Base-Backbone interact. energy: -0.079 local terms energy: -73.507652 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -209.618358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.618358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.618358 (E_RNA) where: Base-Base interactions energy: -133.940 where: short stacking energy: -59.253 Base-Backbone interact. energy: -0.212 local terms energy: -75.466331 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -195.934025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.934025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.934025 (E_RNA) where: Base-Base interactions energy: -126.468 where: short stacking energy: -57.971 Base-Backbone interact. energy: -0.591 local terms energy: -68.874927 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -17.941 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: 480 Temperature: 1.050000 Total energy: -202.646337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.646337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.646337 (E_RNA) where: Base-Base interactions energy: -130.877 where: short stacking energy: -57.715 Base-Backbone interact. energy: -0.379 local terms energy: -71.390028 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -175.880936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.880936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.880936 (E_RNA) where: Base-Base interactions energy: -108.442 where: short stacking energy: -36.681 Base-Backbone interact. energy: -0.251 local terms energy: -67.188106 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -9.029 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: 480 Temperature: 1.150000 Total energy: -121.356338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.356338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.356338 (E_RNA) where: Base-Base interactions energy: -68.231 where: short stacking energy: -32.047 Base-Backbone interact. energy: -1.263 local terms energy: -51.862380 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -6.944 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -10.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -72.265446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.265446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.265446 (E_RNA) where: Base-Base interactions energy: -31.528 where: short stacking energy: -21.588 Base-Backbone interact. energy: 3.250 local terms energy: -43.986859 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -9.537 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -87.221125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.221125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.221125 (E_RNA) where: Base-Base interactions energy: -40.617 where: short stacking energy: -20.280 Base-Backbone interact. energy: -0.264 local terms energy: -46.340579 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -77.032218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.032218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.032218 (E_RNA) where: Base-Base interactions energy: -22.643 where: short stacking energy: -21.426 Base-Backbone interact. energy: -0.077 local terms energy: -54.311930 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -5.741 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -78.338220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.338220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.338220 (E_RNA) where: Base-Base interactions energy: -31.811 where: short stacking energy: -25.424 Base-Backbone interact. energy: -0.096 local terms energy: -46.430854 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -10.309 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -212.219152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.219152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.219152 (E_RNA) where: Base-Base interactions energy: -126.798 where: short stacking energy: -62.315 Base-Backbone interact. energy: -0.000 local terms energy: -85.420683 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -199.460706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.460706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.460706 (E_RNA) where: Base-Base interactions energy: -131.082 where: short stacking energy: -63.737 Base-Backbone interact. energy: -0.318 local terms energy: -68.060917 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -189.801889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.801889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.801889 (E_RNA) where: Base-Base interactions energy: -118.184 where: short stacking energy: -52.750 Base-Backbone interact. energy: -0.134 local terms energy: -71.483670 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -193.509838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.509838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.509838 (E_RNA) where: Base-Base interactions energy: -128.838 where: short stacking energy: -47.226 Base-Backbone interact. energy: -0.162 local terms energy: -64.509660 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -161.538357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.538357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.538357 (E_RNA) where: Base-Base interactions energy: -104.583 where: short stacking energy: -32.750 Base-Backbone interact. energy: -0.898 local terms energy: -56.056650 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -98.153833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.153833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.153833 (E_RNA) where: Base-Base interactions energy: -39.313 where: short stacking energy: -28.037 Base-Backbone interact. energy: 0.084 local terms energy: -58.924782 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -76.281870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.281870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.281870 (E_RNA) where: Base-Base interactions energy: -20.926 where: short stacking energy: -16.543 Base-Backbone interact. energy: 1.138 local terms energy: -56.493823 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -80.489741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.489741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.489741 (E_RNA) where: Base-Base interactions energy: -30.778 where: short stacking energy: -21.025 Base-Backbone interact. energy: -0.354 local terms energy: -49.357829 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -9.781 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: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -74.506953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.506953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.506953 (E_RNA) where: Base-Base interactions energy: -21.448 where: short stacking energy: -21.448 Base-Backbone interact. energy: -0.216 local terms energy: -52.843225 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -10.365 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: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -70.060403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.060403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.060403 (E_RNA) where: Base-Base interactions energy: -26.911 where: short stacking energy: -21.766 Base-Backbone interact. energy: -0.484 local terms energy: -42.665458 where: bonds (distance) C4'-P energy: -7.056 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -202.702959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.702959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.702959 (E_RNA) where: Base-Base interactions energy: -130.046 where: short stacking energy: -64.395 Base-Backbone interact. energy: -0.002 local terms energy: -72.655128 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -10.581 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: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -213.519504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.519504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.519504 (E_RNA) where: Base-Base interactions energy: -138.770 where: short stacking energy: -64.494 Base-Backbone interact. energy: -0.132 local terms energy: -74.617652 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -189.475526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.475526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.475526 (E_RNA) where: Base-Base interactions energy: -127.260 where: short stacking energy: -39.924 Base-Backbone interact. energy: -0.343 local terms energy: -61.872033 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -181.508358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.508358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.508358 (E_RNA) where: Base-Base interactions energy: -115.297 where: short stacking energy: -45.883 Base-Backbone interact. energy: -0.034 local terms energy: -66.178099 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -126.679981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.679981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.679981 (E_RNA) where: Base-Base interactions energy: -68.872 where: short stacking energy: -34.685 Base-Backbone interact. energy: -0.158 local terms energy: -57.649644 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -153.750455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.750455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.750455 (E_RNA) where: Base-Base interactions energy: -96.872 where: short stacking energy: -35.886 Base-Backbone interact. energy: -0.640 local terms energy: -56.238189 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -8.202 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -77.119190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.119190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.119190 (E_RNA) where: Base-Base interactions energy: -26.479 where: short stacking energy: -24.723 Base-Backbone interact. energy: -0.313 local terms energy: -50.327478 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -81.515875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.515875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.515875 (E_RNA) where: Base-Base interactions energy: -30.795 where: short stacking energy: -22.148 Base-Backbone interact. energy: -0.378 local terms energy: -50.342888 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: 0.398 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: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -72.732825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.732825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.732825 (E_RNA) where: Base-Base interactions energy: -28.586 where: short stacking energy: -28.553 Base-Backbone interact. energy: 0.207 local terms energy: -44.353490 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -6.560 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -69.446358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.446358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.446358 (E_RNA) where: Base-Base interactions energy: -25.334 where: short stacking energy: -22.753 Base-Backbone interact. energy: -0.090 local terms energy: -44.022209 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -211.698531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.698531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.698531 (E_RNA) where: Base-Base interactions energy: -133.031 where: short stacking energy: -64.624 Base-Backbone interact. energy: -0.005 local terms energy: -78.663105 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -203.021161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.021161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.021161 (E_RNA) where: Base-Base interactions energy: -131.231 where: short stacking energy: -47.028 Base-Backbone interact. energy: -0.486 local terms energy: -71.304730 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -209.641462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.641462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.641462 (E_RNA) where: Base-Base interactions energy: -136.396 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.798 local terms energy: -72.448174 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -165.093576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.093576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.093576 (E_RNA) where: Base-Base interactions energy: -109.519 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.194 local terms energy: -55.381033 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -116.974685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.974685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.974685 (E_RNA) where: Base-Base interactions energy: -65.062 where: short stacking energy: -37.031 Base-Backbone interact. energy: 1.108 local terms energy: -53.021243 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -3.563 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -161.364559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.364559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.364559 (E_RNA) where: Base-Base interactions energy: -99.982 where: short stacking energy: -39.020 Base-Backbone interact. energy: -2.010 local terms energy: -59.373247 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -83.401886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.401886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.401886 (E_RNA) where: Base-Base interactions energy: -32.950 where: short stacking energy: -32.427 Base-Backbone interact. energy: -0.003 local terms energy: -50.449169 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -6.713 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: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -94.894999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.894999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.894999 (E_RNA) where: Base-Base interactions energy: -40.106 where: short stacking energy: -30.398 Base-Backbone interact. energy: -0.174 local terms energy: -54.614643 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -80.746368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.746368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.746368 (E_RNA) where: Base-Base interactions energy: -31.111 where: short stacking energy: -28.562 Base-Backbone interact. energy: -0.142 local terms energy: -49.492936 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -1.710 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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -74.373777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.373777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.373777 (E_RNA) where: Base-Base interactions energy: -31.099 where: short stacking energy: -18.299 Base-Backbone interact. energy: -0.647 local terms energy: -42.627482 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -213.731413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.731413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.731413 (E_RNA) where: Base-Base interactions energy: -138.920 where: short stacking energy: -51.774 Base-Backbone interact. energy: -0.041 local terms energy: -74.769997 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -18.276 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: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -196.781627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.781627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.781627 (E_RNA) where: Base-Base interactions energy: -125.035 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.372 local terms energy: -71.374396 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -16.431 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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -205.385409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.385409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.385409 (E_RNA) where: Base-Base interactions energy: -132.857 where: short stacking energy: -65.035 Base-Backbone interact. energy: -0.118 local terms energy: -72.410459 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -158.278875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.278875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.278875 (E_RNA) where: Base-Base interactions energy: -116.083 where: short stacking energy: -32.452 Base-Backbone interact. energy: 0.065 local terms energy: -42.261146 where: bonds (distance) C4'-P energy: -7.755 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -170.322245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.322245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.322245 (E_RNA) where: Base-Base interactions energy: -106.652 where: short stacking energy: -48.329 Base-Backbone interact. energy: -1.313 local terms energy: -62.357736 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -11.164 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: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -105.517217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.517217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.517217 (E_RNA) where: Base-Base interactions energy: -56.841 where: short stacking energy: -20.226 Base-Backbone interact. energy: -1.131 local terms energy: -47.545564 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: 2.300 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: 484 Temperature: 1.200000 Total energy: -92.766260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.766260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.766260 (E_RNA) where: Base-Base interactions energy: -39.222 where: short stacking energy: -31.595 Base-Backbone interact. energy: -0.022 local terms energy: -53.522696 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -4.114 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -74.905284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.905284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.905284 (E_RNA) where: Base-Base interactions energy: -19.777 where: short stacking energy: -19.777 Base-Backbone interact. energy: -0.386 local terms energy: -54.742298 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -12.808 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -69.563636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.563636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.563636 (E_RNA) where: Base-Base interactions energy: -21.108 where: short stacking energy: -21.108 Base-Backbone interact. energy: -0.299 local terms energy: -48.156316 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -72.290315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.290315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.290315 (E_RNA) where: Base-Base interactions energy: -24.618 where: short stacking energy: -19.173 Base-Backbone interact. energy: 0.228 local terms energy: -47.900073 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -8.763 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: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -213.824292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.824292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.824292 (E_RNA) where: Base-Base interactions energy: -137.014 where: short stacking energy: -55.016 Base-Backbone interact. energy: -0.109 local terms energy: -76.701486 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -211.586684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.586684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.586684 (E_RNA) where: Base-Base interactions energy: -128.443 where: short stacking energy: -65.519 Base-Backbone interact. energy: -0.002 local terms energy: -83.141541 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -14.305 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: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -193.725202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.725202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.725202 (E_RNA) where: Base-Base interactions energy: -124.053 where: short stacking energy: -57.359 Base-Backbone interact. energy: -0.024 local terms energy: -69.648392 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -10.625 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: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -176.473557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.473557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.473557 (E_RNA) where: Base-Base interactions energy: -118.614 where: short stacking energy: -34.748 Base-Backbone interact. energy: -0.130 local terms energy: -57.729483 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -158.955073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.955073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.955073 (E_RNA) where: Base-Base interactions energy: -97.478 where: short stacking energy: -45.446 Base-Backbone interact. energy: -0.882 local terms energy: -60.595102 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -106.846879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.846879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.846879 (E_RNA) where: Base-Base interactions energy: -53.174 where: short stacking energy: -18.181 Base-Backbone interact. energy: -1.931 local terms energy: -51.742459 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -3.133 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -132.709187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.709187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.709187 (E_RNA) where: Base-Base interactions energy: -93.856 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.262 local terms energy: -38.591003 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -3.712 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -86.003787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.003787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.003787 (E_RNA) where: Base-Base interactions energy: -31.289 where: short stacking energy: -24.224 Base-Backbone interact. energy: 0.142 local terms energy: -54.857024 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -1.937 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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -70.733661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.733661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.733661 (E_RNA) where: Base-Base interactions energy: -24.002 where: short stacking energy: -19.854 Base-Backbone interact. energy: -0.177 local terms energy: -46.553964 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -6.386 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -72.340646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.340646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.340646 (E_RNA) where: Base-Base interactions energy: -20.543 where: short stacking energy: -9.972 Base-Backbone interact. energy: -0.093 local terms energy: -51.704255 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -216.103964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.103964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.103964 (E_RNA) where: Base-Base interactions energy: -144.153 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.023 local terms energy: -71.927248 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -20.600 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -196.494758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.494758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.494758 (E_RNA) where: Base-Base interactions energy: -129.222 where: short stacking energy: -58.223 Base-Backbone interact. energy: -0.020 local terms energy: -67.252721 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -16.491 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: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -197.641545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.641545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.641545 (E_RNA) where: Base-Base interactions energy: -122.175 where: short stacking energy: -57.820 Base-Backbone interact. energy: -0.001 local terms energy: -75.465484 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -16.587 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -176.179130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.179130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.179130 (E_RNA) where: Base-Base interactions energy: -106.636 where: short stacking energy: -46.867 Base-Backbone interact. energy: -0.777 local terms energy: -68.766230 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -12.545 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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -163.123802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.123802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.123802 (E_RNA) where: Base-Base interactions energy: -107.820 where: short stacking energy: -41.907 Base-Backbone interact. energy: -0.374 local terms energy: -54.929628 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -8.358 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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -91.695989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.695989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.695989 (E_RNA) where: Base-Base interactions energy: -49.337 where: short stacking energy: -31.282 Base-Backbone interact. energy: 0.248 local terms energy: -42.606776 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -5.799 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: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -160.954488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.954488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.954488 (E_RNA) where: Base-Base interactions energy: -100.992 where: short stacking energy: -36.732 Base-Backbone interact. energy: -0.213 local terms energy: -59.749836 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -9.572 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: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -82.683535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.683535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.683535 (E_RNA) where: Base-Base interactions energy: -18.973 where: short stacking energy: -18.973 Base-Backbone interact. energy: -0.019 local terms energy: -63.691605 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -78.794891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.794891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.794891 (E_RNA) where: Base-Base interactions energy: -30.194 where: short stacking energy: -13.943 Base-Backbone interact. energy: -0.467 local terms energy: -48.134166 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -90.681984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.681984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.681984 (E_RNA) where: Base-Base interactions energy: -49.208 where: short stacking energy: -29.310 Base-Backbone interact. energy: -0.045 local terms energy: -41.428852 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -4.207 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -215.206800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.206800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.206800 (E_RNA) where: Base-Base interactions energy: -136.783 where: short stacking energy: -52.938 Base-Backbone interact. energy: -0.094 local terms energy: -78.329893 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -21.135 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: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -196.257349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.257349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.257349 (E_RNA) where: Base-Base interactions energy: -126.148 where: short stacking energy: -55.839 Base-Backbone interact. energy: -0.027 local terms energy: -70.081816 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -15.208 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -200.873946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.873946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.873946 (E_RNA) where: Base-Base interactions energy: -119.801 where: short stacking energy: -58.101 Base-Backbone interact. energy: 0.319 local terms energy: -81.391428 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -13.567 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: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -172.521901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.521901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.521901 (E_RNA) where: Base-Base interactions energy: -114.768 where: short stacking energy: -46.650 Base-Backbone interact. energy: -0.796 local terms energy: -56.957486 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -183.439669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.439669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.439669 (E_RNA) where: Base-Base interactions energy: -123.689 where: short stacking energy: -54.577 Base-Backbone interact. energy: -0.084 local terms energy: -59.666845 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -142.588416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.588416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.588416 (E_RNA) where: Base-Base interactions energy: -76.858 where: short stacking energy: -33.679 Base-Backbone interact. energy: -0.131 local terms energy: -65.599747 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -12.211 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: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -81.281638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.281638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.281638 (E_RNA) where: Base-Base interactions energy: -30.908 where: short stacking energy: -13.786 Base-Backbone interact. energy: 1.355 local terms energy: -51.728673 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: 1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -86.944008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.944008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.944008 (E_RNA) where: Base-Base interactions energy: -32.049 where: short stacking energy: -32.049 Base-Backbone interact. energy: -0.013 local terms energy: -54.881382 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -76.018131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.018131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.018131 (E_RNA) where: Base-Base interactions energy: -24.683 where: short stacking energy: -23.121 Base-Backbone interact. energy: -0.346 local terms energy: -50.988624 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -68.809645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.809645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.809645 (E_RNA) where: Base-Base interactions energy: -23.377 where: short stacking energy: -23.477 Base-Backbone interact. energy: -0.201 local terms energy: -45.231752 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -10.467 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -0.275 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: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -219.301889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.301889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.301889 (E_RNA) where: Base-Base interactions energy: -142.925 where: short stacking energy: -60.395 Base-Backbone interact. energy: -0.079 local terms energy: -76.297394 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -205.961372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.961372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.961372 (E_RNA) where: Base-Base interactions energy: -129.128 where: short stacking energy: -62.897 Base-Backbone interact. energy: -0.002 local terms energy: -76.831389 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -178.733761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.733761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.733761 (E_RNA) where: Base-Base interactions energy: -106.780 where: short stacking energy: -48.761 Base-Backbone interact. energy: -1.074 local terms energy: -70.880263 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -179.644235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.644235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.644235 (E_RNA) where: Base-Base interactions energy: -114.171 where: short stacking energy: -53.349 Base-Backbone interact. energy: -0.097 local terms energy: -65.376345 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -16.033 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: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -173.243821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.243821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.243821 (E_RNA) where: Base-Base interactions energy: -116.853 where: short stacking energy: -47.380 Base-Backbone interact. energy: -0.122 local terms energy: -56.269234 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -132.471830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.471830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.471830 (E_RNA) where: Base-Base interactions energy: -72.681 where: short stacking energy: -33.385 Base-Backbone interact. energy: -0.011 local terms energy: -59.780142 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -3.865 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: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -73.386393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.386393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.386393 (E_RNA) where: Base-Base interactions energy: -32.695 where: short stacking energy: -24.300 Base-Backbone interact. energy: -0.025 local terms energy: -40.666025 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -3.076 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: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -75.042156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.042156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.042156 (E_RNA) where: Base-Base interactions energy: -27.723 where: short stacking energy: -17.403 Base-Backbone interact. energy: -0.295 local terms energy: -47.023737 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -10.240 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: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -83.410943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.410943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.410943 (E_RNA) where: Base-Base interactions energy: -38.523 where: short stacking energy: -17.981 Base-Backbone interact. energy: -0.719 local terms energy: -44.168164 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -2.714 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -68.979761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.979761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.979761 (E_RNA) where: Base-Base interactions energy: -28.040 where: short stacking energy: -18.321 Base-Backbone interact. energy: 0.064 local terms energy: -41.004186 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -220.907848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.907848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.907848 (E_RNA) where: Base-Base interactions energy: -147.609 where: short stacking energy: -56.993 Base-Backbone interact. energy: -0.096 local terms energy: -73.202706 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -22.485 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: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -201.425513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.425513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.425513 (E_RNA) where: Base-Base interactions energy: -125.716 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.003 local terms energy: -75.706294 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -196.000560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.000560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.000560 (E_RNA) where: Base-Base interactions energy: -120.625 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.107 local terms energy: -75.269181 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -19.741 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: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -195.051665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.051665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.051665 (E_RNA) where: Base-Base interactions energy: -127.369 where: short stacking energy: -58.867 Base-Backbone interact. energy: 0.484 local terms energy: -68.167118 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -15.133 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: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -157.677754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.677754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.677754 (E_RNA) where: Base-Base interactions energy: -85.815 where: short stacking energy: -42.459 Base-Backbone interact. energy: -0.656 local terms energy: -71.206995 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -11.210 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: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -90.961690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.961690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.961690 (E_RNA) where: Base-Base interactions energy: -36.190 where: short stacking energy: -32.386 Base-Backbone interact. energy: -0.350 local terms energy: -54.421427 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -101.074479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.074479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.074479 (E_RNA) where: Base-Base interactions energy: -47.982 where: short stacking energy: -30.872 Base-Backbone interact. energy: 0.118 local terms energy: -53.211214 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -86.172757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.172757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.172757 (E_RNA) where: Base-Base interactions energy: -31.332 where: short stacking energy: -30.363 Base-Backbone interact. energy: -0.011 local terms energy: -54.830235 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -68.033263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.033263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.033263 (E_RNA) where: Base-Base interactions energy: -17.318 where: short stacking energy: -16.964 Base-Backbone interact. energy: -0.250 local terms energy: -50.465945 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -9.221 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: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -76.807912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.807912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.807912 (E_RNA) where: Base-Base interactions energy: -40.422 where: short stacking energy: -34.965 Base-Backbone interact. energy: -0.113 local terms energy: -36.273164 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: 3.294 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -201.247905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.247905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.247905 (E_RNA) where: Base-Base interactions energy: -128.433 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.013 local terms energy: -72.802291 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -17.639 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -213.661249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.661249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.661249 (E_RNA) where: Base-Base interactions energy: -142.727 where: short stacking energy: -57.719 Base-Backbone interact. energy: -0.001 local terms energy: -70.932929 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -198.708092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.708092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.708092 (E_RNA) where: Base-Base interactions energy: -120.826 where: short stacking energy: -45.792 Base-Backbone interact. energy: -1.043 local terms energy: -76.839031 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -21.607 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -192.949032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.949032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.949032 (E_RNA) where: Base-Base interactions energy: -121.463 where: short stacking energy: -59.131 Base-Backbone interact. energy: -0.001 local terms energy: -71.484800 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -94.230775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.230775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.230775 (E_RNA) where: Base-Base interactions energy: -46.638 where: short stacking energy: -31.663 Base-Backbone interact. energy: -0.314 local terms energy: -47.278560 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -9.518 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -154.710819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.710819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.710819 (E_RNA) where: Base-Base interactions energy: -97.969 where: short stacking energy: -45.082 Base-Backbone interact. energy: -0.991 local terms energy: -55.751313 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -91.252100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.252100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.252100 (E_RNA) where: Base-Base interactions energy: -43.306 where: short stacking energy: -21.129 Base-Backbone interact. energy: -0.091 local terms energy: -47.854801 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -80.175760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.175760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.175760 (E_RNA) where: Base-Base interactions energy: -36.810 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.199 local terms energy: -43.166483 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -7.148 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -73.121338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.121338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.121338 (E_RNA) where: Base-Base interactions energy: -29.441 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.144 local terms energy: -43.535848 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -0.518 tors. eta vs tors. theta energy: -2.201 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: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -71.495074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.495074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.495074 (E_RNA) where: Base-Base interactions energy: -12.293 where: short stacking energy: -12.293 Base-Backbone interact. energy: -0.007 local terms energy: -59.194475 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -206.755476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.755476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.755476 (E_RNA) where: Base-Base interactions energy: -126.385 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.005 local terms energy: -80.365725 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -212.221094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.221094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.221094 (E_RNA) where: Base-Base interactions energy: -137.297 where: short stacking energy: -56.445 Base-Backbone interact. energy: -0.000 local terms energy: -74.923519 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -196.731919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.731919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.731919 (E_RNA) where: Base-Base interactions energy: -128.929 where: short stacking energy: -52.821 Base-Backbone interact. energy: -0.105 local terms energy: -67.697538 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -191.955964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.955964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.955964 (E_RNA) where: Base-Base interactions energy: -120.134 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.007 local terms energy: -71.814710 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -108.474976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.474976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.474976 (E_RNA) where: Base-Base interactions energy: -63.331 where: short stacking energy: -31.580 Base-Backbone interact. energy: -0.105 local terms energy: -45.039390 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -10.807 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -1.550 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: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -175.105122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.105122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.105122 (E_RNA) where: Base-Base interactions energy: -118.638 where: short stacking energy: -42.764 Base-Backbone interact. energy: -0.241 local terms energy: -56.226297 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -10.343 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: 491 Temperature: 1.200000 Total energy: -79.227207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.227207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.227207 (E_RNA) where: Base-Base interactions energy: -25.618 where: short stacking energy: -22.054 Base-Backbone interact. energy: -0.053 local terms energy: -53.555570 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -82.003470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.003470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.003470 (E_RNA) where: Base-Base interactions energy: -39.332 where: short stacking energy: -22.214 Base-Backbone interact. energy: -0.266 local terms energy: -42.405283 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: 5.667 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -84.791556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.791556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.791556 (E_RNA) where: Base-Base interactions energy: -29.892 where: short stacking energy: -19.378 Base-Backbone interact. energy: -0.160 local terms energy: -54.739754 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -10.376 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -74.333683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.333683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.333683 (E_RNA) where: Base-Base interactions energy: -27.831 where: short stacking energy: -15.022 Base-Backbone interact. energy: -0.320 local terms energy: -46.182628 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: 1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -221.389577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.389577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.389577 (E_RNA) where: Base-Base interactions energy: -137.791 where: short stacking energy: -53.463 Base-Backbone interact. energy: -1.185 local terms energy: -82.413024 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -189.826643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.826643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.826643 (E_RNA) where: Base-Base interactions energy: -124.728 where: short stacking energy: -54.282 Base-Backbone interact. energy: -0.001 local terms energy: -65.097284 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -2.577 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -191.996802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.996802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.996802 (E_RNA) where: Base-Base interactions energy: -112.353 where: short stacking energy: -54.490 Base-Backbone interact. energy: -0.014 local terms energy: -79.629559 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -10.363 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: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -177.137331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.137331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.137331 (E_RNA) where: Base-Base interactions energy: -119.997 where: short stacking energy: -59.608 Base-Backbone interact. energy: 0.567 local terms energy: -57.706881 where: bonds (distance) C4'-P energy: -9.070 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -168.741236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.741236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.741236 (E_RNA) where: Base-Base interactions energy: -109.207 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.717 local terms energy: -58.818166 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -9.116 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: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -119.605189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.605189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.605189 (E_RNA) where: Base-Base interactions energy: -66.061 where: short stacking energy: -27.677 Base-Backbone interact. energy: -0.605 local terms energy: -52.938496 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -4.387 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: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -90.648594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.648594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.648594 (E_RNA) where: Base-Base interactions energy: -42.585 where: short stacking energy: -22.168 Base-Backbone interact. energy: -0.273 local terms energy: -47.789842 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -9.446 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -80.474591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.474591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.474591 (E_RNA) where: Base-Base interactions energy: -28.908 where: short stacking energy: -20.490 Base-Backbone interact. energy: -0.177 local terms energy: -51.389600 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -5.869 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -78.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.310136 (E_RNA) where: Base-Base interactions energy: -25.815 where: short stacking energy: -23.267 Base-Backbone interact. energy: -1.289 local terms energy: -51.206408 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -69.862980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.862980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.862980 (E_RNA) where: Base-Base interactions energy: -21.782 where: short stacking energy: -21.782 Base-Backbone interact. energy: -0.541 local terms energy: -47.540223 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -10.572 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -0.912 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: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -220.484896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.484896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.484896 (E_RNA) where: Base-Base interactions energy: -141.955 where: short stacking energy: -57.916 Base-Backbone interact. energy: 0.050 local terms energy: -78.580422 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -22.037 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: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -194.057353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.057353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.057353 (E_RNA) where: Base-Base interactions energy: -125.533 where: short stacking energy: -60.733 Base-Backbone interact. energy: 0.831 local terms energy: -69.354924 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -196.470935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.470935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.470935 (E_RNA) where: Base-Base interactions energy: -122.358 where: short stacking energy: -55.089 Base-Backbone interact. energy: -0.245 local terms energy: -73.867200 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -173.627354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.627354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.627354 (E_RNA) where: Base-Base interactions energy: -103.644 where: short stacking energy: -51.526 Base-Backbone interact. energy: -0.006 local terms energy: -69.977038 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -12.137 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: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -189.804653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.804653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.804653 (E_RNA) where: Base-Base interactions energy: -121.069 where: short stacking energy: -53.630 Base-Backbone interact. energy: -1.505 local terms energy: -67.231376 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -89.310026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.310026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.310026 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -17.202 Base-Backbone interact. energy: -0.533 local terms energy: -43.652842 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -81.061775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.061775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.061775 (E_RNA) where: Base-Base interactions energy: -29.564 where: short stacking energy: -18.152 Base-Backbone interact. energy: 0.586 local terms energy: -52.083855 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -7.581 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -84.070466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.070466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.070466 (E_RNA) where: Base-Base interactions energy: -40.696 where: short stacking energy: -23.921 Base-Backbone interact. energy: -0.236 local terms energy: -43.137838 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: 1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -81.055995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.055995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.055995 (E_RNA) where: Base-Base interactions energy: -33.535 where: short stacking energy: -14.723 Base-Backbone interact. energy: -0.599 local terms energy: -46.921926 where: bonds (distance) C4'-P energy: -9.052 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -68.637188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.637188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.637188 (E_RNA) where: Base-Base interactions energy: -23.939 where: short stacking energy: -23.939 Base-Backbone interact. energy: -0.110 local terms energy: -44.588279 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -6.473 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -215.784864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.784864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.784864 (E_RNA) where: Base-Base interactions energy: -141.682 where: short stacking energy: -58.816 Base-Backbone interact. energy: -0.041 local terms energy: -74.062659 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -191.430490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.430490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.430490 (E_RNA) where: Base-Base interactions energy: -126.008 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.109 local terms energy: -65.313626 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -9.943 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -191.640508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.640508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.640508 (E_RNA) where: Base-Base interactions energy: -125.578 where: short stacking energy: -57.231 Base-Backbone interact. energy: -0.021 local terms energy: -66.041782 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -17.762 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: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -189.006303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.006303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.006303 (E_RNA) where: Base-Base interactions energy: -120.393 where: short stacking energy: -52.488 Base-Backbone interact. energy: -0.066 local terms energy: -68.547088 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -9.081 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: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -174.303147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.303147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.303147 (E_RNA) where: Base-Base interactions energy: -108.032 where: short stacking energy: -47.739 Base-Backbone interact. energy: -0.004 local terms energy: -66.267299 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -95.394606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.394606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.394606 (E_RNA) where: Base-Base interactions energy: -41.156 where: short stacking energy: -16.185 Base-Backbone interact. energy: 0.540 local terms energy: -54.778219 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -11.435 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: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -102.159998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.159998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.159998 (E_RNA) where: Base-Base interactions energy: -49.512 where: short stacking energy: -21.922 Base-Backbone interact. energy: 0.787 local terms energy: -53.435135 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -74.039693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.039693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.039693 (E_RNA) where: Base-Base interactions energy: -23.331 where: short stacking energy: -14.700 Base-Backbone interact. energy: -0.177 local terms energy: -50.531849 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -77.798652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.798652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.798652 (E_RNA) where: Base-Base interactions energy: -30.123 where: short stacking energy: -13.635 Base-Backbone interact. energy: -0.276 local terms energy: -47.400226 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: 0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -84.646809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.646809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.646809 (E_RNA) where: Base-Base interactions energy: -40.716 where: short stacking energy: -16.924 Base-Backbone interact. energy: -0.163 local terms energy: -43.768441 where: bonds (distance) C4'-P energy: -8.559 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: 0.847 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: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -218.047809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.047809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047809 (E_RNA) where: Base-Base interactions energy: -140.089 where: short stacking energy: -60.014 Base-Backbone interact. energy: -0.030 local terms energy: -77.928782 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -20.684 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -194.966778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.966778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.966778 (E_RNA) where: Base-Base interactions energy: -126.791 where: short stacking energy: -61.809 Base-Backbone interact. energy: 0.114 local terms energy: -68.289069 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -17.762 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: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -189.348199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.348199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.348199 (E_RNA) where: Base-Base interactions energy: -119.200 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.213 local terms energy: -69.935107 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -194.948394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.948394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.948394 (E_RNA) where: Base-Base interactions energy: -119.241 where: short stacking energy: -49.501 Base-Backbone interact. energy: -0.115 local terms energy: -75.592263 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -178.025889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.025889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.025889 (E_RNA) where: Base-Base interactions energy: -112.245 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.133 local terms energy: -65.648263 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -111.567778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.567778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.567778 (E_RNA) where: Base-Base interactions energy: -61.901 where: short stacking energy: -27.065 Base-Backbone interact. energy: -0.031 local terms energy: -49.636069 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -99.192115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.192115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.192115 (E_RNA) where: Base-Base interactions energy: -50.272 where: short stacking energy: -24.961 Base-Backbone interact. energy: -0.046 local terms energy: -48.874271 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: 0.579 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: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -80.142414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.142414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.142414 (E_RNA) where: Base-Base interactions energy: -29.063 where: short stacking energy: -16.568 Base-Backbone interact. energy: 2.729 local terms energy: -53.807960 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -72.719603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.719603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.719603 (E_RNA) where: Base-Base interactions energy: -21.298 where: short stacking energy: -21.298 Base-Backbone interact. energy: -0.048 local terms energy: -51.373845 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -78.126807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.126807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.126807 (E_RNA) where: Base-Base interactions energy: -32.209 where: short stacking energy: -14.094 Base-Backbone interact. energy: -1.268 local terms energy: -44.649379 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -4.591 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: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -215.861738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.861738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.861738 (E_RNA) where: Base-Base interactions energy: -144.020 where: short stacking energy: -57.762 Base-Backbone interact. energy: -0.023 local terms energy: -71.818228 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -195.320445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.320445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.320445 (E_RNA) where: Base-Base interactions energy: -125.319 where: short stacking energy: -56.027 Base-Backbone interact. energy: -0.093 local terms energy: -69.908247 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -16.413 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: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -201.468897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.468897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.468897 (E_RNA) where: Base-Base interactions energy: -132.952 where: short stacking energy: -63.049 Base-Backbone interact. energy: -0.380 local terms energy: -68.137118 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -14.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -188.141851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.141851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.141851 (E_RNA) where: Base-Base interactions energy: -125.131 where: short stacking energy: -56.461 Base-Backbone interact. energy: -1.146 local terms energy: -61.865507 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -15.078 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -171.695090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.695090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.695090 (E_RNA) where: Base-Base interactions energy: -106.003 where: short stacking energy: -50.967 Base-Backbone interact. energy: 2.046 local terms energy: -67.738302 where: bonds (distance) C4'-P energy: -7.553 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -15.464 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -95.625164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.625164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.625164 (E_RNA) where: Base-Base interactions energy: -43.427 where: short stacking energy: -30.583 Base-Backbone interact. energy: -0.043 local terms energy: -52.154685 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -81.843730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.843730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.843730 (E_RNA) where: Base-Base interactions energy: -23.027 where: short stacking energy: -23.027 Base-Backbone interact. energy: -0.054 local terms energy: -58.762652 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -73.165561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.165561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.165561 (E_RNA) where: Base-Base interactions energy: -20.823 where: short stacking energy: -17.859 Base-Backbone interact. energy: -0.676 local terms energy: -51.666572 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -2.349 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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -75.879872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.879872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.879872 (E_RNA) where: Base-Base interactions energy: -20.214 where: short stacking energy: -20.214 Base-Backbone interact. energy: -0.087 local terms energy: -55.579166 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -68.946064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.946064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.946064 (E_RNA) where: Base-Base interactions energy: -26.711 where: short stacking energy: -24.630 Base-Backbone interact. energy: -0.141 local terms energy: -42.094141 where: bonds (distance) C4'-P energy: -8.369 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -217.881517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.881517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.881517 (E_RNA) where: Base-Base interactions energy: -140.105 where: short stacking energy: -58.206 Base-Backbone interact. energy: -0.000 local terms energy: -77.775804 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -198.577617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.577617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.577617 (E_RNA) where: Base-Base interactions energy: -125.362 where: short stacking energy: -53.652 Base-Backbone interact. energy: -0.031 local terms energy: -73.184401 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -179.570002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.570002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.570002 (E_RNA) where: Base-Base interactions energy: -120.180 where: short stacking energy: -53.863 Base-Backbone interact. energy: -0.640 local terms energy: -58.749710 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -185.600344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.600344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.600344 (E_RNA) where: Base-Base interactions energy: -121.465 where: short stacking energy: -45.405 Base-Backbone interact. energy: -0.995 local terms energy: -63.140215 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -162.639288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.639288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.639288 (E_RNA) where: Base-Base interactions energy: -100.478 where: short stacking energy: -45.550 Base-Backbone interact. energy: -0.858 local terms energy: -61.303047 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -84.963103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.963103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.963103 (E_RNA) where: Base-Base interactions energy: -36.208 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.376 local terms energy: -48.379394 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -88.469615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.469615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.469615 (E_RNA) where: Base-Base interactions energy: -36.668 where: short stacking energy: -20.407 Base-Backbone interact. energy: -0.104 local terms energy: -51.697126 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -85.397428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.397428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.397428 (E_RNA) where: Base-Base interactions energy: -32.706 where: short stacking energy: -18.928 Base-Backbone interact. energy: 0.741 local terms energy: -53.431783 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -3.105 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: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -67.987693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.987693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.987693 (E_RNA) where: Base-Base interactions energy: -32.892 where: short stacking energy: -17.411 Base-Backbone interact. energy: -0.806 local terms energy: -34.289697 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -5.239 flat angles P-C4'-P energy: -6.640 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: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -70.454936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.454936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.454936 (E_RNA) where: Base-Base interactions energy: -21.181 where: short stacking energy: -14.538 Base-Backbone interact. energy: -0.189 local terms energy: -49.084463 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -211.428476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.428476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.428476 (E_RNA) where: Base-Base interactions energy: -140.743 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.019 local terms energy: -70.666636 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -214.453027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.453027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.453027 (E_RNA) where: Base-Base interactions energy: -140.345 where: short stacking energy: -58.598 Base-Backbone interact. energy: -0.060 local terms energy: -74.048237 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -22.529 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: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -195.346645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.346645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.346645 (E_RNA) where: Base-Base interactions energy: -121.036 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.121 local terms energy: -74.189467 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -17.340 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: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -192.074545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.074545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.074545 (E_RNA) where: Base-Base interactions energy: -123.558 where: short stacking energy: -51.477 Base-Backbone interact. energy: -0.306 local terms energy: -68.210221 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -15.316 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: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -156.029553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.029553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.029553 (E_RNA) where: Base-Base interactions energy: -98.650 where: short stacking energy: -49.739 Base-Backbone interact. energy: -0.258 local terms energy: -57.121229 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -95.452463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.452463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.452463 (E_RNA) where: Base-Base interactions energy: -42.546 where: short stacking energy: -40.413 Base-Backbone interact. energy: -0.062 local terms energy: -52.844460 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -7.631 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: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -80.974805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.974805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.974805 (E_RNA) where: Base-Base interactions energy: -26.250 where: short stacking energy: -24.127 Base-Backbone interact. energy: 1.198 local terms energy: -55.923134 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -74.250565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.250565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.250565 (E_RNA) where: Base-Base interactions energy: -22.510 where: short stacking energy: -15.907 Base-Backbone interact. energy: 0.113 local terms energy: -51.852780 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -72.640510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.640510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.640510 (E_RNA) where: Base-Base interactions energy: -34.124 where: short stacking energy: -26.635 Base-Backbone interact. energy: 0.591 local terms energy: -39.108246 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -1.207 tors. eta vs tors. theta energy: 1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -74.064451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.064451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.064451 (E_RNA) where: Base-Base interactions energy: -21.613 where: short stacking energy: -21.613 Base-Backbone interact. energy: -0.131 local terms energy: -52.319759 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -206.088386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.088386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.088386 (E_RNA) where: Base-Base interactions energy: -134.898 where: short stacking energy: -52.082 Base-Backbone interact. energy: -1.024 local terms energy: -70.166539 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -202.767748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.767748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.767748 (E_RNA) where: Base-Base interactions energy: -128.819 where: short stacking energy: -61.488 Base-Backbone interact. energy: -0.030 local terms energy: -73.918939 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -194.922855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.922855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.922855 (E_RNA) where: Base-Base interactions energy: -122.961 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.089 local terms energy: -71.872891 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -18.999 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: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -206.949135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.949135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.949135 (E_RNA) where: Base-Base interactions energy: -137.868 where: short stacking energy: -70.477 Base-Backbone interact. energy: 0.234 local terms energy: -69.315128 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -180.497580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.497580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.497580 (E_RNA) where: Base-Base interactions energy: -115.614 where: short stacking energy: -49.659 Base-Backbone interact. energy: -0.007 local terms energy: -64.876657 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -92.344626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.344626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.344626 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.012 local terms energy: -54.005255 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -3.537 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: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -83.682223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.682223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.682223 (E_RNA) where: Base-Base interactions energy: -35.647 where: short stacking energy: -24.059 Base-Backbone interact. energy: -0.216 local terms energy: -47.819775 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -79.690414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.690414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.690414 (E_RNA) where: Base-Base interactions energy: -19.697 where: short stacking energy: -19.396 Base-Backbone interact. energy: -0.101 local terms energy: -59.892526 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -85.601569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.601569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.601569 (E_RNA) where: Base-Base interactions energy: -30.288 where: short stacking energy: -25.140 Base-Backbone interact. energy: 0.018 local terms energy: -55.331684 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -73.616369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.616369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.616369 (E_RNA) where: Base-Base interactions energy: -22.339 where: short stacking energy: -19.429 Base-Backbone interact. energy: -0.207 local terms energy: -51.071158 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -8.359 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: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -197.387109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.387109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.387109 (E_RNA) where: Base-Base interactions energy: -125.514 where: short stacking energy: -56.592 Base-Backbone interact. energy: -0.017 local terms energy: -71.856369 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -15.509 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -199.224171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.224171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.224171 (E_RNA) where: Base-Base interactions energy: -133.651 where: short stacking energy: -48.351 Base-Backbone interact. energy: -0.096 local terms energy: -65.477400 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -9.952 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: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -202.822320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.822320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.822320 (E_RNA) where: Base-Base interactions energy: -126.361 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.008 local terms energy: -76.452408 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -182.593701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.593701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.593701 (E_RNA) where: Base-Base interactions energy: -122.709 where: short stacking energy: -47.143 Base-Backbone interact. energy: -0.101 local terms energy: -59.783063 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -164.156697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.156697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.156697 (E_RNA) where: Base-Base interactions energy: -101.009 where: short stacking energy: -38.760 Base-Backbone interact. energy: -0.010 local terms energy: -63.137505 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -110.651166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.651166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.651166 (E_RNA) where: Base-Base interactions energy: -58.432 where: short stacking energy: -28.578 Base-Backbone interact. energy: -0.078 local terms energy: -52.141360 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -9.600 flat angles P-C4'-P energy: -8.627 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: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -80.679825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.679825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.679825 (E_RNA) where: Base-Base interactions energy: -30.120 where: short stacking energy: -24.907 Base-Backbone interact. energy: -0.167 local terms energy: -50.393043 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -9.293 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -86.978751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.978751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.978751 (E_RNA) where: Base-Base interactions energy: -29.781 where: short stacking energy: -25.399 Base-Backbone interact. energy: -0.197 local terms energy: -57.001357 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -71.674370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.674370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.674370 (E_RNA) where: Base-Base interactions energy: -19.205 where: short stacking energy: -13.309 Base-Backbone interact. energy: -0.564 local terms energy: -51.905105 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -67.115530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.115530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.115530 (E_RNA) where: Base-Base interactions energy: -21.817 where: short stacking energy: -11.060 Base-Backbone interact. energy: -0.232 local terms energy: -45.066638 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: 0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -210.728401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.728401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.728401 (E_RNA) where: Base-Base interactions energy: -148.186 where: short stacking energy: -51.447 Base-Backbone interact. energy: -0.133 local terms energy: -62.409995 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -9.417 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -196.335549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.335549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.335549 (E_RNA) where: Base-Base interactions energy: -126.165 where: short stacking energy: -63.254 Base-Backbone interact. energy: -1.705 local terms energy: -68.465576 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -181.588732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.588732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.588732 (E_RNA) where: Base-Base interactions energy: -118.977 where: short stacking energy: -51.825 Base-Backbone interact. energy: -0.238 local terms energy: -62.373774 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -167.667300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.667300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.667300 (E_RNA) where: Base-Base interactions energy: -103.979 where: short stacking energy: -53.298 Base-Backbone interact. energy: -0.160 local terms energy: -63.528240 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -178.875210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.875210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.875210 (E_RNA) where: Base-Base interactions energy: -108.298 where: short stacking energy: -37.612 Base-Backbone interact. energy: -0.030 local terms energy: -70.547439 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -8.950 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: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -93.554402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.554402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.554402 (E_RNA) where: Base-Base interactions energy: -38.368 where: short stacking energy: -29.125 Base-Backbone interact. energy: -0.123 local terms energy: -55.063173 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -91.310277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.310277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.310277 (E_RNA) where: Base-Base interactions energy: -46.142 where: short stacking energy: -20.752 Base-Backbone interact. energy: -0.350 local terms energy: -44.817995 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -79.805285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.805285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.805285 (E_RNA) where: Base-Base interactions energy: -32.270 where: short stacking energy: -14.407 Base-Backbone interact. energy: -0.606 local terms energy: -46.930058 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -79.525507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.525507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.525507 (E_RNA) where: Base-Base interactions energy: -24.545 where: short stacking energy: -23.123 Base-Backbone interact. energy: -0.078 local terms energy: -54.902526 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -80.071236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.071236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.071236 (E_RNA) where: Base-Base interactions energy: -26.556 where: short stacking energy: -26.418 Base-Backbone interact. energy: -0.149 local terms energy: -53.366100 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -3.237 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 23421890 moves confirmed later: 28525820 all moves confirmed: 51947710 percent of confirmed moves: 6.493464 current total energy: -188.716606 recalc. total energy: -188.716606 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 18796827 moves confirmed later: 22256218 all moves confirmed: 41053045 percent of confirmed moves: 5.131631 current total energy: -118.829424 recalc. total energy: -118.829424 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19618884 moves confirmed later: 23396564 all moves confirmed: 43015448 percent of confirmed moves: 5.376931 current total energy: -136.161247 recalc. total energy: -136.161247 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16217179 moves confirmed later: 18870123 all moves confirmed: 35087302 percent of confirmed moves: 4.385913 current total energy: -115.419928 recalc. total energy: -115.419928 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16786459 moves confirmed later: 19690631 all moves confirmed: 36477090 percent of confirmed moves: 4.559636 current total energy: -133.526953 recalc. total energy: -133.526953 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25308163 moves confirmed later: 31000402 all moves confirmed: 56308565 percent of confirmed moves: 7.038571 current total energy: -44.095062 recalc. total energy: -44.095062 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18494105 moves confirmed later: 21962665 all moves confirmed: 40456770 percent of confirmed moves: 5.057096 current total energy: -36.876119 recalc. total energy: -36.876119 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19314498 moves confirmed later: 23002589 all moves confirmed: 42317087 percent of confirmed moves: 5.289636 current total energy: -52.084631 recalc. total energy: -52.084631 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 20138963 moves confirmed later: 24061476 all moves confirmed: 44200439 percent of confirmed moves: 5.525055 current total energy: -14.151866 recalc. total energy: -14.151866 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 18243897 moves confirmed later: 21539965 all moves confirmed: 39783862 percent of confirmed moves: 4.972983 current total energy: -16.604392 recalc. total energy: -16.604392 out arg RESULTS//1/si7-6fe13d0e_01 Time of doing 8000000 iterations: 1416.546 seconds