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/FRA-bf778b44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FRA-bf778b44/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/FRA-bf778b44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FRA-bf778b44/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/FRA-bf778b44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FRA-bf778b44/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/FRA-bf778b44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FRA-bf778b44/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/FRA-bf778b44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FRA-bf778b44/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/FRA-bf778b44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FRA-bf778b44/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/FRA-bf778b44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FRA-bf778b44/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/FRA-bf778b44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FRA-bf778b44/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/FRA-bf778b44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FRA-bf778b44/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/FRA-bf778b44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FRA-bf778b44/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 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: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -129.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364928 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -35.534 Base-Backbone interact. energy: 0.567 local terms energy: -79.935665 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -126.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.858366 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.128 local terms energy: -73.279431 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.615 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -117.499748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.499748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.499748 (E_RNA) where: Base-Base interactions energy: -46.445 where: short stacking energy: -23.573 Base-Backbone interact. energy: -0.238 local terms energy: -70.816005 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -116.444832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.444832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.444832 (E_RNA) where: Base-Base interactions energy: -54.558 where: short stacking energy: -34.908 Base-Backbone interact. energy: 0.415 local terms energy: -62.300982 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -6.215 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -159.987948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.987948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.987948 (E_RNA) where: Base-Base interactions energy: -69.860 where: short stacking energy: -51.650 Base-Backbone interact. energy: -0.093 local terms energy: -90.035346 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -139.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.580778 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.343 local terms energy: -79.337524 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.470 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.528649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.528649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.528649 (E_RNA) where: Base-Base interactions energy: -47.098 where: short stacking energy: -38.334 Base-Backbone interact. energy: -1.115 local terms energy: -77.315386 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -9.840 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.001 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -98.846420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.846420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.846420 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -36.793 Base-Backbone interact. energy: -0.190 local terms energy: -61.507599 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 1.683 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -233.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390697 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.252 local terms energy: -91.856731 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -15.012 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: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -138.452963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.452963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.452963 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.066 local terms energy: -81.762428 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -153.155658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.155658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.155658 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.495 local terms energy: -71.525238 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.039145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.039145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039145 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.304 local terms energy: -65.380761 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -6.433 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -136.704446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.704446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.704446 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -58.174 Base-Backbone interact. energy: -0.254 local terms energy: -64.200499 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -8.067 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -2.402 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -133.191496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.191496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.191496 (E_RNA) where: Base-Base interactions energy: -54.359 where: short stacking energy: -54.262 Base-Backbone interact. energy: -0.006 local terms energy: -78.826694 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -134.331352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.331352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.331352 (E_RNA) where: Base-Base interactions energy: -64.516 where: short stacking energy: -45.240 Base-Backbone interact. energy: -0.083 local terms energy: -69.732148 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -17.583 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: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -129.695076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.695076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.695076 (E_RNA) where: Base-Base interactions energy: -50.198 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.257 local terms energy: -79.239870 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -8.960 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -111.495275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.495275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.495275 (E_RNA) where: Base-Base interactions energy: -40.139 where: short stacking energy: -40.139 Base-Backbone interact. energy: -0.302 local terms energy: -71.053988 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.493524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.493524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.493524 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -39.798 Base-Backbone interact. energy: 1.277 local terms energy: -65.643459 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -349.693780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.693780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.693780 (E_RNA) where: Base-Base interactions energy: -242.422 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.140 local terms energy: -107.131780 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -331.247987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.247987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.247987 (E_RNA) where: Base-Base interactions energy: -222.798 where: short stacking energy: -91.210 Base-Backbone interact. energy: -0.066 local terms energy: -108.384131 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841519 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.468 local terms energy: -96.888313 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -18.905 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.175112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175112 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.499 local terms energy: -92.983266 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -132.450400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.450400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.450400 (E_RNA) where: Base-Base interactions energy: -56.371 where: short stacking energy: -41.769 Base-Backbone interact. energy: -0.510 local terms energy: -75.569138 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -131.797783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.797783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.797783 (E_RNA) where: Base-Base interactions energy: -53.454 where: short stacking energy: -44.249 Base-Backbone interact. energy: -0.230 local terms energy: -78.113239 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -126.654290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.654290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.654290 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -51.290 Base-Backbone interact. energy: -0.158 local terms energy: -75.206061 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -125.285161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.285161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.285161 (E_RNA) where: Base-Base interactions energy: -57.107 where: short stacking energy: -31.216 Base-Backbone interact. energy: -1.573 local terms energy: -66.604400 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -117.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.249473 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -35.482 Base-Backbone interact. energy: 2.126 local terms energy: -65.947945 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -14.144 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: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -363.262819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.262819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.262819 (E_RNA) where: Base-Base interactions energy: -244.894 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.118 local terms energy: -118.250456 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -324.641677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.641677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641677 (E_RNA) where: Base-Base interactions energy: -217.711 where: short stacking energy: -85.561 Base-Backbone interact. energy: -0.178 local terms energy: -106.753171 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614353 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.155 local terms energy: -101.532783 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -221.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008556 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.767 local terms energy: -96.888828 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -174.530325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.530325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.530325 (E_RNA) where: Base-Base interactions energy: -95.757 where: short stacking energy: -57.854 Base-Backbone interact. energy: -0.894 local terms energy: -77.879853 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -132.501872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.501872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.501872 (E_RNA) where: Base-Base interactions energy: -60.396 where: short stacking energy: -52.062 Base-Backbone interact. energy: -0.362 local terms energy: -71.743149 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -11.944 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -122.749124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.749124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.749124 (E_RNA) where: Base-Base interactions energy: -41.328 where: short stacking energy: -38.766 Base-Backbone interact. energy: -0.299 local terms energy: -81.121906 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -116.657104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.657104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.657104 (E_RNA) where: Base-Base interactions energy: -39.105 where: short stacking energy: -36.509 Base-Backbone interact. energy: -0.121 local terms energy: -77.430949 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -106.589116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.589116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.589116 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.544 local terms energy: -61.077062 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.984 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -376.390182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.390182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.390182 (E_RNA) where: Base-Base interactions energy: -257.299 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.662 local terms energy: -118.429920 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -328.558387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.558387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.558387 (E_RNA) where: Base-Base interactions energy: -221.072 where: short stacking energy: -85.754 Base-Backbone interact. energy: 0.556 local terms energy: -108.042316 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -306.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507176 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -94.426 Base-Backbone interact. energy: 1.161 local terms energy: -111.764703 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -198.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829560 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.513 local terms energy: -95.364860 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.996 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: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -227.689154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689154 (E_RNA) where: Base-Base interactions energy: -148.801 where: short stacking energy: -62.942 Base-Backbone interact. energy: 0.332 local terms energy: -79.220287 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -15.371 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: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -185.698244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.698244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.698244 (E_RNA) where: Base-Base interactions energy: -103.808 where: short stacking energy: -63.847 Base-Backbone interact. energy: 0.063 local terms energy: -81.952731 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -7.806 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -133.517052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.517052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.517052 (E_RNA) where: Base-Base interactions energy: -53.734 where: short stacking energy: -32.716 Base-Backbone interact. energy: -0.181 local terms energy: -79.601717 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -6.866 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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -118.915677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.915677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.915677 (E_RNA) where: Base-Base interactions energy: -52.110 where: short stacking energy: -41.216 Base-Backbone interact. energy: 0.747 local terms energy: -67.552437 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: 2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -116.774849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.774849 (E_RNA) where: Base-Base interactions energy: -49.303 where: short stacking energy: -47.205 Base-Backbone interact. energy: 2.428 local terms energy: -69.899938 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -114.780359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.780359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.780359 (E_RNA) where: Base-Base interactions energy: -49.693 where: short stacking energy: -20.812 Base-Backbone interact. energy: -1.002 local terms energy: -64.085435 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: 5.040 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: 11 Temperature: 0.900000 Total energy: -378.366018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.366018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366018 (E_RNA) where: Base-Base interactions energy: -249.363 where: short stacking energy: -115.944 Base-Backbone interact. energy: -0.019 local terms energy: -128.983482 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -331.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684722 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -102.148 Base-Backbone interact. energy: 0.623 local terms energy: -105.208326 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -339.843324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.843324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.843324 (E_RNA) where: Base-Base interactions energy: -225.980 where: short stacking energy: -89.378 Base-Backbone interact. energy: -0.415 local terms energy: -113.447613 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -28.552 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -242.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775604 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.061 local terms energy: -95.307151 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -184.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538705 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.129 local terms energy: -94.880269 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.871 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: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -200.533018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.533018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.533018 (E_RNA) where: Base-Base interactions energy: -111.936 where: short stacking energy: -56.413 Base-Backbone interact. energy: 2.242 local terms energy: -90.838652 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -127.916073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.916073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.916073 (E_RNA) where: Base-Base interactions energy: -50.077 where: short stacking energy: -50.004 Base-Backbone interact. energy: -0.390 local terms energy: -77.449886 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -5.138 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: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -130.248589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.248589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.248589 (E_RNA) where: Base-Base interactions energy: -50.414 where: short stacking energy: -41.162 Base-Backbone interact. energy: 0.545 local terms energy: -80.379922 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -116.304830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.304830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.304830 (E_RNA) where: Base-Base interactions energy: -48.448 where: short stacking energy: -42.948 Base-Backbone interact. energy: 0.457 local terms energy: -68.314181 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -110.825205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.825205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.825205 (E_RNA) where: Base-Base interactions energy: -37.148 where: short stacking energy: -36.594 Base-Backbone interact. energy: -1.508 local terms energy: -72.169108 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -398.812474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.812474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.812474 (E_RNA) where: Base-Base interactions energy: -272.879 where: short stacking energy: -121.867 Base-Backbone interact. energy: 0.120 local terms energy: -126.052810 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -313.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959812 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.667 local terms energy: -117.008276 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -339.690870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.690870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.690870 (E_RNA) where: Base-Base interactions energy: -231.297 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.016 local terms energy: -108.377860 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -254.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.748042 (E_RNA) where: Base-Base interactions energy: -159.196 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.826 local terms energy: -94.725647 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.089152 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -42.322 Base-Backbone interact. energy: 1.010 local terms energy: -91.084699 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -221.191716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.191716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.191716 (E_RNA) where: Base-Base interactions energy: -130.004 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.432 local terms energy: -90.755562 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -134.951551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.951551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.951551 (E_RNA) where: Base-Base interactions energy: -71.166 where: short stacking energy: -39.735 Base-Backbone interact. energy: -0.127 local terms energy: -63.658287 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -7.156 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: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -123.609991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.609991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.609991 (E_RNA) where: Base-Base interactions energy: -46.822 where: short stacking energy: -41.389 Base-Backbone interact. energy: -0.714 local terms energy: -76.074086 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -114.645557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.645557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.645557 (E_RNA) where: Base-Base interactions energy: -39.114 where: short stacking energy: -36.028 Base-Backbone interact. energy: -0.133 local terms energy: -75.398523 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -8.331 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: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -106.586238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.586238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.586238 (E_RNA) where: Base-Base interactions energy: -32.705 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.334 local terms energy: -73.547023 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -4.910 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -384.607852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.607852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.607852 (E_RNA) where: Base-Base interactions energy: -261.594 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.042 local terms energy: -122.972327 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -353.926194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.926194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.926194 (E_RNA) where: Base-Base interactions energy: -245.635 where: short stacking energy: -97.619 Base-Backbone interact. energy: -1.313 local terms energy: -106.978289 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -312.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800139 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.000 local terms energy: -118.808723 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -242.658042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.658042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.658042 (E_RNA) where: Base-Base interactions energy: -139.275 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.737 local terms energy: -102.646567 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -201.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.222522 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.051 local terms energy: -85.509410 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.850 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -245.539664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.539664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.539664 (E_RNA) where: Base-Base interactions energy: -160.085 where: short stacking energy: -79.707 Base-Backbone interact. energy: 0.726 local terms energy: -86.181285 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -146.038065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.038065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.038065 (E_RNA) where: Base-Base interactions energy: -71.298 where: short stacking energy: -38.203 Base-Backbone interact. energy: 0.047 local terms energy: -74.786994 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -162.121151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.121151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.121151 (E_RNA) where: Base-Base interactions energy: -95.084 where: short stacking energy: -44.211 Base-Backbone interact. energy: -0.220 local terms energy: -66.816903 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -117.523749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.523749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.523749 (E_RNA) where: Base-Base interactions energy: -60.067 where: short stacking energy: -31.133 Base-Backbone interact. energy: 0.435 local terms energy: -57.891138 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: 6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -100.428177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.428177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.428177 (E_RNA) where: Base-Base interactions energy: -31.198 where: short stacking energy: -30.040 Base-Backbone interact. energy: -0.274 local terms energy: -68.956286 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -386.660198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.660198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.660198 (E_RNA) where: Base-Base interactions energy: -271.043 where: short stacking energy: -121.364 Base-Backbone interact. energy: 0.299 local terms energy: -115.916775 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -357.155479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.155479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.155479 (E_RNA) where: Base-Base interactions energy: -242.224 where: short stacking energy: -104.448 Base-Backbone interact. energy: -0.004 local terms energy: -114.926876 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605470 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.546334 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -253.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.341710 (E_RNA) where: Base-Base interactions energy: -152.497 where: short stacking energy: -74.480 Base-Backbone interact. energy: 0.238 local terms energy: -101.083365 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -21.387 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: 14 Temperature: 1.100000 Total energy: -258.307436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.307436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.307436 (E_RNA) where: Base-Base interactions energy: -166.941 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.178 local terms energy: -91.187871 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -201.107773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.107773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.107773 (E_RNA) where: Base-Base interactions energy: -112.165 where: short stacking energy: -70.826 Base-Backbone interact. energy: 0.236 local terms energy: -89.178704 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -13.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -187.969641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.969641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.969641 (E_RNA) where: Base-Base interactions energy: -101.808 where: short stacking energy: -57.674 Base-Backbone interact. energy: -0.263 local terms energy: -85.898129 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -11.982 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -128.332942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.332942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.332942 (E_RNA) where: Base-Base interactions energy: -53.550 where: short stacking energy: -40.110 Base-Backbone interact. energy: -0.766 local terms energy: -74.016983 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -110.260122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.260122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.260122 (E_RNA) where: Base-Base interactions energy: -41.281 where: short stacking energy: -27.500 Base-Backbone interact. energy: 0.785 local terms energy: -69.763377 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -13.846 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -104.269564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.269564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.269564 (E_RNA) where: Base-Base interactions energy: -31.109 where: short stacking energy: -19.970 Base-Backbone interact. energy: -0.268 local terms energy: -72.892738 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -381.369099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.369099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.369099 (E_RNA) where: Base-Base interactions energy: -263.647 where: short stacking energy: -121.707 Base-Backbone interact. energy: -0.232 local terms energy: -117.490499 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -357.973509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.973509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973509 (E_RNA) where: Base-Base interactions energy: -234.893 where: short stacking energy: -96.024 Base-Backbone interact. energy: -0.196 local terms energy: -122.884606 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -34.853 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -329.244646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.244646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.244646 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.056 local terms energy: -108.416820 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -285.036803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.036803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.036803 (E_RNA) where: Base-Base interactions energy: -182.098 where: short stacking energy: -78.923 Base-Backbone interact. energy: 1.861 local terms energy: -104.799538 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -237.560915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.560915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.560915 (E_RNA) where: Base-Base interactions energy: -146.173 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.769 local terms energy: -90.618739 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -193.341933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.341933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.341933 (E_RNA) where: Base-Base interactions energy: -111.620 where: short stacking energy: -58.024 Base-Backbone interact. energy: 0.026 local terms energy: -81.748784 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -15.103 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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -185.595836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.595836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.595836 (E_RNA) where: Base-Base interactions energy: -106.438 where: short stacking energy: -61.509 Base-Backbone interact. energy: -0.291 local terms energy: -78.866823 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -135.809915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.809915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.809915 (E_RNA) where: Base-Base interactions energy: -51.001 where: short stacking energy: -49.610 Base-Backbone interact. energy: -0.094 local terms energy: -84.715589 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -12.223 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: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -118.347547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.347547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.347547 (E_RNA) where: Base-Base interactions energy: -36.495 where: short stacking energy: -31.503 Base-Backbone interact. energy: 0.863 local terms energy: -82.715282 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -13.077 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -115.627191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.627191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.627191 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -29.566 Base-Backbone interact. energy: 1.238 local terms energy: -69.327374 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -11.381 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: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -388.135314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.135314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.135314 (E_RNA) where: Base-Base interactions energy: -262.676 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.087 local terms energy: -125.372133 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -346.488016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.488016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.488016 (E_RNA) where: Base-Base interactions energy: -225.450 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.063 local terms energy: -120.975071 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -30.671 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -347.600070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.600070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600070 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -103.049 Base-Backbone interact. energy: 0.912 local terms energy: -109.792432 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -30.211 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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -287.331568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.331568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.331568 (E_RNA) where: Base-Base interactions energy: -180.483 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.060 local terms energy: -106.788426 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -25.542 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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -220.973591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.973591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.973591 (E_RNA) where: Base-Base interactions energy: -123.801 where: short stacking energy: -75.164 Base-Backbone interact. energy: -1.475 local terms energy: -95.697207 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -14.016 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -210.427234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.427234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.427234 (E_RNA) where: Base-Base interactions energy: -120.728 where: short stacking energy: -58.975 Base-Backbone interact. energy: -1.120 local terms energy: -88.579235 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -130.275019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.275019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.275019 (E_RNA) where: Base-Base interactions energy: -63.101 where: short stacking energy: -49.821 Base-Backbone interact. energy: -0.639 local terms energy: -66.535502 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -1.633 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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -123.034808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.034808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.034808 (E_RNA) where: Base-Base interactions energy: -50.155 where: short stacking energy: -33.164 Base-Backbone interact. energy: -0.315 local terms energy: -72.564973 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -115.779500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.779500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.779500 (E_RNA) where: Base-Base interactions energy: -39.999 where: short stacking energy: -37.520 Base-Backbone interact. energy: -0.265 local terms energy: -75.514985 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -103.393735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.393735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.393735 (E_RNA) where: Base-Base interactions energy: -33.987 where: short stacking energy: -30.145 Base-Backbone interact. energy: -1.078 local terms energy: -68.328534 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -392.101143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.101143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.101143 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -118.071 Base-Backbone interact. energy: -0.003 local terms energy: -132.535962 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -39.492 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: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -347.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011952 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.389 local terms energy: -117.428410 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -30.049 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -347.271902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.271902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.271902 (E_RNA) where: Base-Base interactions energy: -230.891 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.478 local terms energy: -115.903193 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -298.552041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.552041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.552041 (E_RNA) where: Base-Base interactions energy: -186.909 where: short stacking energy: -95.782 Base-Backbone interact. energy: -0.495 local terms energy: -111.147660 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -230.229315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.229315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.229315 (E_RNA) where: Base-Base interactions energy: -141.007 where: short stacking energy: -75.781 Base-Backbone interact. energy: 2.844 local terms energy: -92.066647 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -224.494839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.494839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.494839 (E_RNA) where: Base-Base interactions energy: -125.756 where: short stacking energy: -70.059 Base-Backbone interact. energy: 2.426 local terms energy: -101.165679 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -133.080535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.080535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.080535 (E_RNA) where: Base-Base interactions energy: -59.935 where: short stacking energy: -49.450 Base-Backbone interact. energy: 0.152 local terms energy: -73.298190 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -6.898 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -122.623553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.623553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.623553 (E_RNA) where: Base-Base interactions energy: -47.207 where: short stacking energy: -43.841 Base-Backbone interact. energy: -1.053 local terms energy: -74.364094 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -12.634 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: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -126.651277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.651277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.651277 (E_RNA) where: Base-Base interactions energy: -62.340 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.147 local terms energy: -64.164680 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -1.091 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -150.590734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.590734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.590734 (E_RNA) where: Base-Base interactions energy: -76.349 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.777 local terms energy: -73.464722 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -394.569884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.569884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.569884 (E_RNA) where: Base-Base interactions energy: -264.344 where: short stacking energy: -118.126 Base-Backbone interact. energy: -0.371 local terms energy: -129.855413 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -359.390469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390469 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.280 local terms energy: -108.937649 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -33.391 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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -359.460578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.460578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.460578 (E_RNA) where: Base-Base interactions energy: -234.139 where: short stacking energy: -99.690 Base-Backbone interact. energy: 0.916 local terms energy: -126.237608 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -35.866 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: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -304.688824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.688824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.688824 (E_RNA) where: Base-Base interactions energy: -197.687 where: short stacking energy: -86.114 Base-Backbone interact. energy: -0.097 local terms energy: -106.904827 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -234.288180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.288180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.288180 (E_RNA) where: Base-Base interactions energy: -136.788 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.300 local terms energy: -97.200159 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -15.948 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: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -210.553253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.553253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.553253 (E_RNA) where: Base-Base interactions energy: -124.160 where: short stacking energy: -64.682 Base-Backbone interact. energy: 0.046 local terms energy: -86.440138 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -13.938 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: 18 Temperature: 1.200000 Total energy: -128.047006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.047006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.047006 (E_RNA) where: Base-Base interactions energy: -40.996 where: short stacking energy: -41.381 Base-Backbone interact. energy: -0.150 local terms energy: -86.900955 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -124.431014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.431014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.431014 (E_RNA) where: Base-Base interactions energy: -45.869 where: short stacking energy: -42.917 Base-Backbone interact. energy: -0.109 local terms energy: -78.453560 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -115.017164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.017164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.017164 (E_RNA) where: Base-Base interactions energy: -43.595 where: short stacking energy: -28.399 Base-Backbone interact. energy: -0.844 local terms energy: -70.577428 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -111.019677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.019677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.019677 (E_RNA) where: Base-Base interactions energy: -42.174 where: short stacking energy: -23.086 Base-Backbone interact. energy: -0.117 local terms energy: -68.728538 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: 2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -394.263568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.263568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.263568 (E_RNA) where: Base-Base interactions energy: -273.052 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.504 local terms energy: -120.706969 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -32.881 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -357.648928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.648928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.648928 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -100.353 Base-Backbone interact. energy: -0.147 local terms energy: -116.901960 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -33.846 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -366.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753230 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.516 local terms energy: -113.031917 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.448 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: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -309.510431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.510431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.510431 (E_RNA) where: Base-Base interactions energy: -190.357 where: short stacking energy: -102.697 Base-Backbone interact. energy: -0.087 local terms energy: -119.066451 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -225.913652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.913652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.913652 (E_RNA) where: Base-Base interactions energy: -129.930 where: short stacking energy: -64.730 Base-Backbone interact. energy: 0.489 local terms energy: -96.473484 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -16.136 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -145.773938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.773938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.773938 (E_RNA) where: Base-Base interactions energy: -64.405 where: short stacking energy: -54.233 Base-Backbone interact. energy: -0.260 local terms energy: -81.108961 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -183.608507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.608507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.608507 (E_RNA) where: Base-Base interactions energy: -102.767 where: short stacking energy: -49.970 Base-Backbone interact. energy: -0.716 local terms energy: -80.126022 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -11.263 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: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -125.696650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.696650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.696650 (E_RNA) where: Base-Base interactions energy: -53.207 where: short stacking energy: -39.222 Base-Backbone interact. energy: -0.747 local terms energy: -71.742995 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -120.491525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.491525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.491525 (E_RNA) where: Base-Base interactions energy: -48.304 where: short stacking energy: -43.585 Base-Backbone interact. energy: -0.413 local terms energy: -71.774249 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -112.926479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.926479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.926479 (E_RNA) where: Base-Base interactions energy: -37.946 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.318 local terms energy: -74.662377 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -17.267 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: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -383.122438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.122438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.122438 (E_RNA) where: Base-Base interactions energy: -256.233 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.077 local terms energy: -126.812156 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -354.156807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.156807 (E_RNA) where: Base-Base interactions energy: -235.719 where: short stacking energy: -95.204 Base-Backbone interact. energy: 0.442 local terms energy: -118.880150 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -379.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471642 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -110.669 Base-Backbone interact. energy: 2.480 local terms energy: -123.517928 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -301.914336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.914336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.914336 (E_RNA) where: Base-Base interactions energy: -198.454 where: short stacking energy: -106.524 Base-Backbone interact. energy: -0.005 local terms energy: -103.455327 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -247.156324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.156324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.156324 (E_RNA) where: Base-Base interactions energy: -143.627 where: short stacking energy: -80.867 Base-Backbone interact. energy: -0.506 local terms energy: -103.024003 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -132.012212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.012212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.012212 (E_RNA) where: Base-Base interactions energy: -48.249 where: short stacking energy: -46.551 Base-Backbone interact. energy: -0.329 local terms energy: -83.434627 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -5.573 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -191.120088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.120088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.120088 (E_RNA) where: Base-Base interactions energy: -103.709 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.767 local terms energy: -86.644120 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -123.467378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.467378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.467378 (E_RNA) where: Base-Base interactions energy: -44.551 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.324 local terms energy: -78.592775 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -129.222876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.222876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.222876 (E_RNA) where: Base-Base interactions energy: -46.037 where: short stacking energy: -35.551 Base-Backbone interact. energy: -0.659 local terms energy: -82.527332 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -98.476368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.476368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.476368 (E_RNA) where: Base-Base interactions energy: -36.785 where: short stacking energy: -31.774 Base-Backbone interact. energy: -0.707 local terms energy: -60.984386 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -9.101 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -3.156 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -388.016875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.016875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.016875 (E_RNA) where: Base-Base interactions energy: -265.015 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.520 local terms energy: -122.482486 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -388.459626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.459626 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -119.950 Base-Backbone interact. energy: 1.820 local terms energy: -127.189866 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -37.938 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -349.830646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.830646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.830646 (E_RNA) where: Base-Base interactions energy: -229.904 where: short stacking energy: -106.369 Base-Backbone interact. energy: -0.713 local terms energy: -119.213269 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -33.396 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: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -295.756697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.756697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.756697 (E_RNA) where: Base-Base interactions energy: -188.413 where: short stacking energy: -92.163 Base-Backbone interact. energy: -0.008 local terms energy: -107.336066 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -247.422031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.422031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.422031 (E_RNA) where: Base-Base interactions energy: -155.542 where: short stacking energy: -87.060 Base-Backbone interact. energy: -0.412 local terms energy: -91.468123 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -207.832732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.832732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.832732 (E_RNA) where: Base-Base interactions energy: -112.196 where: short stacking energy: -64.573 Base-Backbone interact. energy: -0.181 local terms energy: -95.455144 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -149.945502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.945502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.945502 (E_RNA) where: Base-Base interactions energy: -72.106 where: short stacking energy: -55.988 Base-Backbone interact. energy: 0.111 local terms energy: -77.950382 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -108.169589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.169589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.169589 (E_RNA) where: Base-Base interactions energy: -34.681 where: short stacking energy: -29.111 Base-Backbone interact. energy: 2.230 local terms energy: -75.719376 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -119.280129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.280129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.280129 (E_RNA) where: Base-Base interactions energy: -54.681 where: short stacking energy: -47.072 Base-Backbone interact. energy: -0.253 local terms energy: -64.345902 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -8.648 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: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -109.535428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.535428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.535428 (E_RNA) where: Base-Base interactions energy: -37.712 where: short stacking energy: -34.653 Base-Backbone interact. energy: -0.090 local terms energy: -71.733694 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -391.905345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.905345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.905345 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.004 local terms energy: -126.792382 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -375.277104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.277104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.277104 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.002 local terms energy: -121.796800 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -340.789439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.789439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.789439 (E_RNA) where: Base-Base interactions energy: -229.683 where: short stacking energy: -107.298 Base-Backbone interact. energy: 0.709 local terms energy: -111.815560 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -308.510824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.510824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.510824 (E_RNA) where: Base-Base interactions energy: -200.285 where: short stacking energy: -93.359 Base-Backbone interact. energy: -1.601 local terms energy: -106.624122 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -226.558946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.558946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.558946 (E_RNA) where: Base-Base interactions energy: -136.358 where: short stacking energy: -68.659 Base-Backbone interact. energy: -0.122 local terms energy: -90.079471 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -14.395 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -221.986821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.986821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.986821 (E_RNA) where: Base-Base interactions energy: -135.613 where: short stacking energy: -64.288 Base-Backbone interact. energy: 0.334 local terms energy: -86.707703 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -15.187 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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -126.559217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.559217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.559217 (E_RNA) where: Base-Base interactions energy: -41.491 where: short stacking energy: -39.031 Base-Backbone interact. energy: -0.241 local terms energy: -84.827131 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -7.125 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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -118.077204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.077204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.077204 (E_RNA) where: Base-Base interactions energy: -50.706 where: short stacking energy: -38.762 Base-Backbone interact. energy: 1.025 local terms energy: -68.395854 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -111.617393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.617393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.617393 (E_RNA) where: Base-Base interactions energy: -58.801 where: short stacking energy: -43.582 Base-Backbone interact. energy: -0.424 local terms energy: -52.392308 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -5.429 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: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -107.575166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.575166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.575166 (E_RNA) where: Base-Base interactions energy: -37.515 where: short stacking energy: -23.165 Base-Backbone interact. energy: -0.276 local terms energy: -69.784629 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -393.958540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.958540 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -119.191 Base-Backbone interact. energy: 0.405 local terms energy: -132.319043 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -381.303482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.303482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.303482 (E_RNA) where: Base-Base interactions energy: -260.748 where: short stacking energy: -108.956 Base-Backbone interact. energy: 0.039 local terms energy: -120.594410 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -29.911 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -345.166244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.166244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.166244 (E_RNA) where: Base-Base interactions energy: -226.836 where: short stacking energy: -90.348 Base-Backbone interact. energy: -0.735 local terms energy: -117.595199 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -296.877673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.877673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.877673 (E_RNA) where: Base-Base interactions energy: -189.354 where: short stacking energy: -91.699 Base-Backbone interact. energy: -0.038 local terms energy: -107.485817 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -211.597713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.597713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.597713 (E_RNA) where: Base-Base interactions energy: -127.740 where: short stacking energy: -73.575 Base-Backbone interact. energy: -0.399 local terms energy: -83.459335 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -210.141701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.141701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.141701 (E_RNA) where: Base-Base interactions energy: -133.358 where: short stacking energy: -61.578 Base-Backbone interact. energy: -1.008 local terms energy: -75.775793 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -130.833597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.833597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.833597 (E_RNA) where: Base-Base interactions energy: -45.232 where: short stacking energy: -43.718 Base-Backbone interact. energy: -0.131 local terms energy: -85.471239 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -125.344220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.344220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.344220 (E_RNA) where: Base-Base interactions energy: -53.363 where: short stacking energy: -48.773 Base-Backbone interact. energy: -0.195 local terms energy: -71.786569 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -9.308 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: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -113.016743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.016743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.016743 (E_RNA) where: Base-Base interactions energy: -42.111 where: short stacking energy: -41.552 Base-Backbone interact. energy: 1.579 local terms energy: -72.484884 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -5.325 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: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -109.156943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.156943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.156943 (E_RNA) where: Base-Base interactions energy: -37.558 where: short stacking energy: -37.558 Base-Backbone interact. energy: -0.292 local terms energy: -71.306854 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: 6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -396.754029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.754029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.754029 (E_RNA) where: Base-Base interactions energy: -276.686 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.067 local terms energy: -120.001329 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -34.764 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -381.050670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.050670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.050670 (E_RNA) where: Base-Base interactions energy: -260.274 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.001 local terms energy: -120.775690 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -343.330273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.330273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.330273 (E_RNA) where: Base-Base interactions energy: -227.793 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.018 local terms energy: -115.519604 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -283.642712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.642712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.642712 (E_RNA) where: Base-Base interactions energy: -185.363 where: short stacking energy: -74.091 Base-Backbone interact. energy: -0.320 local terms energy: -97.960426 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -239.656081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.656081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.656081 (E_RNA) where: Base-Base interactions energy: -143.375 where: short stacking energy: -86.300 Base-Backbone interact. energy: -0.211 local terms energy: -96.069938 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -209.037635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.037635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.037635 (E_RNA) where: Base-Base interactions energy: -116.278 where: short stacking energy: -74.989 Base-Backbone interact. energy: -0.163 local terms energy: -92.596388 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -140.502329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.502329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.502329 (E_RNA) where: Base-Base interactions energy: -62.861 where: short stacking energy: -49.681 Base-Backbone interact. energy: -0.424 local terms energy: -77.217386 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -141.267270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.267270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.267270 (E_RNA) where: Base-Base interactions energy: -58.392 where: short stacking energy: -50.776 Base-Backbone interact. energy: -0.096 local terms energy: -82.779272 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -123.541263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.541263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.541263 (E_RNA) where: Base-Base interactions energy: -56.381 where: short stacking energy: -55.654 Base-Backbone interact. energy: 0.398 local terms energy: -67.558195 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -102.768285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.768285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.768285 (E_RNA) where: Base-Base interactions energy: -35.085 where: short stacking energy: -33.076 Base-Backbone interact. energy: -0.276 local terms energy: -67.406814 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -6.090 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -394.543045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.543045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.543045 (E_RNA) where: Base-Base interactions energy: -274.953 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.031 local terms energy: -119.558605 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -385.799536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.799536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.799536 (E_RNA) where: Base-Base interactions energy: -257.767 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.620 local terms energy: -127.412599 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -348.296435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.296435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.296435 (E_RNA) where: Base-Base interactions energy: -242.659 where: short stacking energy: -100.840 Base-Backbone interact. energy: -0.083 local terms energy: -105.554542 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -251.637502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.637502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.637502 (E_RNA) where: Base-Base interactions energy: -157.401 where: short stacking energy: -75.488 Base-Backbone interact. energy: -0.881 local terms energy: -93.355928 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -19.316 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -271.972201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.972201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.972201 (E_RNA) where: Base-Base interactions energy: -167.620 where: short stacking energy: -83.181 Base-Backbone interact. energy: -0.136 local terms energy: -104.216509 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -189.186825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.186825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.186825 (E_RNA) where: Base-Base interactions energy: -104.120 where: short stacking energy: -51.334 Base-Backbone interact. energy: -0.139 local terms energy: -84.927714 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -6.112 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -134.804741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.804741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.804741 (E_RNA) where: Base-Base interactions energy: -66.076 where: short stacking energy: -51.099 Base-Backbone interact. energy: -0.534 local terms energy: -68.194490 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -128.318630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.318630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.318630 (E_RNA) where: Base-Base interactions energy: -52.412 where: short stacking energy: -51.130 Base-Backbone interact. energy: -0.123 local terms energy: -75.783418 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -126.273983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.273983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.273983 (E_RNA) where: Base-Base interactions energy: -38.150 where: short stacking energy: -38.950 Base-Backbone interact. energy: -0.225 local terms energy: -87.899840 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.638 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -103.894907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.894907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.894907 (E_RNA) where: Base-Base interactions energy: -37.279 where: short stacking energy: -33.544 Base-Backbone interact. energy: -0.985 local terms energy: -65.630474 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: 2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -378.546867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.546867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.546867 (E_RNA) where: Base-Base interactions energy: -252.939 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.025 local terms energy: -125.582684 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -390.645022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.645022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.645022 (E_RNA) where: Base-Base interactions energy: -260.103 where: short stacking energy: -116.752 Base-Backbone interact. energy: -1.197 local terms energy: -129.345707 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -339.169321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.169321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.169321 (E_RNA) where: Base-Base interactions energy: -229.230 where: short stacking energy: -82.816 Base-Backbone interact. energy: -0.683 local terms energy: -109.256702 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -276.526249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.526249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.526249 (E_RNA) where: Base-Base interactions energy: -192.995 where: short stacking energy: -82.853 Base-Backbone interact. energy: -0.218 local terms energy: -83.313584 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -272.128283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.128283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.128283 (E_RNA) where: Base-Base interactions energy: -170.745 where: short stacking energy: -80.312 Base-Backbone interact. energy: -1.034 local terms energy: -100.348485 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -14.076 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: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -205.353501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.353501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.353501 (E_RNA) where: Base-Base interactions energy: -114.883 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.393 local terms energy: -90.077921 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -12.647 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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -143.512348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.512348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.512348 (E_RNA) where: Base-Base interactions energy: -66.091 where: short stacking energy: -43.707 Base-Backbone interact. energy: -1.860 local terms energy: -75.560732 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -130.090318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.090318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.090318 (E_RNA) where: Base-Base interactions energy: -54.225 where: short stacking energy: -39.626 Base-Backbone interact. energy: -1.323 local terms energy: -74.542245 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -3.461 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -113.563252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.563252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.563252 (E_RNA) where: Base-Base interactions energy: -40.494 where: short stacking energy: -38.614 Base-Backbone interact. energy: 0.379 local terms energy: -73.447835 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -101.462985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.462985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.462985 (E_RNA) where: Base-Base interactions energy: -33.236 where: short stacking energy: -30.266 Base-Backbone interact. energy: -0.164 local terms energy: -68.062600 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: 4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -395.236970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.236970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.236970 (E_RNA) where: Base-Base interactions energy: -273.220 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.004 local terms energy: -122.013216 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -382.862090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.862090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.862090 (E_RNA) where: Base-Base interactions energy: -254.889 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.004 local terms energy: -127.969400 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -336.881633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.881633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.881633 (E_RNA) where: Base-Base interactions energy: -232.063 where: short stacking energy: -91.474 Base-Backbone interact. energy: -0.149 local terms energy: -104.669879 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -24.644 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -274.322336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.322336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.322336 (E_RNA) where: Base-Base interactions energy: -165.891 where: short stacking energy: -82.956 Base-Backbone interact. energy: -0.027 local terms energy: -108.404141 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -266.080540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.080540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.080540 (E_RNA) where: Base-Base interactions energy: -163.190 where: short stacking energy: -78.659 Base-Backbone interact. energy: -0.863 local terms energy: -102.027371 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -199.239376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.239376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.239376 (E_RNA) where: Base-Base interactions energy: -115.784 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.073 local terms energy: -83.382448 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -11.217 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -130.177407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.177407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.177407 (E_RNA) where: Base-Base interactions energy: -46.657 where: short stacking energy: -36.917 Base-Backbone interact. energy: -0.324 local terms energy: -83.195572 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -141.051266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.051266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.051266 (E_RNA) where: Base-Base interactions energy: -70.097 where: short stacking energy: -56.566 Base-Backbone interact. energy: -0.654 local terms energy: -70.300671 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -114.212313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.212313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.212313 (E_RNA) where: Base-Base interactions energy: -41.802 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.241 local terms energy: -72.169584 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: 2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -106.754990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.754990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.754990 (E_RNA) where: Base-Base interactions energy: -34.374 where: short stacking energy: -33.830 Base-Backbone interact. energy: -0.148 local terms energy: -72.233350 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -2.330 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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -400.255155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.255155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.255155 (E_RNA) where: Base-Base interactions energy: -274.680 where: short stacking energy: -125.183 Base-Backbone interact. energy: -0.914 local terms energy: -124.661428 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -34.853 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -378.039424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.039424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.039424 (E_RNA) where: Base-Base interactions energy: -253.692 where: short stacking energy: -108.153 Base-Backbone interact. energy: -0.105 local terms energy: -124.242097 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -316.711092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.711092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.711092 (E_RNA) where: Base-Base interactions energy: -213.369 where: short stacking energy: -99.728 Base-Backbone interact. energy: -1.003 local terms energy: -102.338693 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -255.641381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.641381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.641381 (E_RNA) where: Base-Base interactions energy: -164.292 where: short stacking energy: -81.086 Base-Backbone interact. energy: -0.238 local terms energy: -91.111192 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -272.497347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.497347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.497347 (E_RNA) where: Base-Base interactions energy: -171.361 where: short stacking energy: -85.348 Base-Backbone interact. energy: -0.633 local terms energy: -100.503765 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -232.413108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.413108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.413108 (E_RNA) where: Base-Base interactions energy: -147.237 where: short stacking energy: -84.766 Base-Backbone interact. energy: 0.839 local terms energy: -86.015554 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -152.639651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.639651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.639651 (E_RNA) where: Base-Base interactions energy: -72.078 where: short stacking energy: -32.623 Base-Backbone interact. energy: -0.337 local terms energy: -80.224541 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -130.153540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.153540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.153540 (E_RNA) where: Base-Base interactions energy: -69.984 where: short stacking energy: -43.858 Base-Backbone interact. energy: 1.093 local terms energy: -61.263203 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -8.645 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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -126.291551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.291551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.291551 (E_RNA) where: Base-Base interactions energy: -46.886 where: short stacking energy: -46.886 Base-Backbone interact. energy: -0.281 local terms energy: -79.125050 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -7.074 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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -118.589049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.589049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.589049 (E_RNA) where: Base-Base interactions energy: -48.685 where: short stacking energy: -31.134 Base-Backbone interact. energy: -1.497 local terms energy: -68.406394 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -389.991684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.991684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.991684 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.817 local terms energy: -129.078985 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -389.969846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.969846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.969846 (E_RNA) where: Base-Base interactions energy: -259.945 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.887 local terms energy: -129.137262 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -337.624045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.624045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.624045 (E_RNA) where: Base-Base interactions energy: -215.081 where: short stacking energy: -97.300 Base-Backbone interact. energy: -0.738 local terms energy: -121.805093 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -299.399301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.399301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.399301 (E_RNA) where: Base-Base interactions energy: -191.716 where: short stacking energy: -92.008 Base-Backbone interact. energy: -0.018 local terms energy: -107.665450 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -236.655688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.655688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.655688 (E_RNA) where: Base-Base interactions energy: -146.446 where: short stacking energy: -66.092 Base-Backbone interact. energy: -0.388 local terms energy: -89.821490 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -8.755 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -209.756354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.756354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.756354 (E_RNA) where: Base-Base interactions energy: -121.918 where: short stacking energy: -59.344 Base-Backbone interact. energy: -0.447 local terms energy: -87.391744 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -132.512466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.512466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.512466 (E_RNA) where: Base-Base interactions energy: -45.866 where: short stacking energy: -45.866 Base-Backbone interact. energy: -0.258 local terms energy: -86.388655 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -115.018851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.018851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.018851 (E_RNA) where: Base-Base interactions energy: -40.654 where: short stacking energy: -40.654 Base-Backbone interact. energy: -0.358 local terms energy: -74.006166 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: 2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -113.855584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.855584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.855584 (E_RNA) where: Base-Base interactions energy: -42.799 where: short stacking energy: -41.716 Base-Backbone interact. energy: 3.117 local terms energy: -74.173605 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -1.942 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -98.298924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.298924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.298924 (E_RNA) where: Base-Base interactions energy: -42.688 where: short stacking energy: -34.954 Base-Backbone interact. energy: 0.849 local terms energy: -56.460063 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -9.921 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -394.337718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.337718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.337718 (E_RNA) where: Base-Base interactions energy: -268.612 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.497 local terms energy: -125.228305 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -36.114 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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -384.581395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.581395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.581395 (E_RNA) where: Base-Base interactions energy: -256.105 where: short stacking energy: -117.395 Base-Backbone interact. energy: -0.294 local terms energy: -128.182071 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -34.374 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -312.520042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.520042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.520042 (E_RNA) where: Base-Base interactions energy: -205.257 where: short stacking energy: -88.088 Base-Backbone interact. energy: 0.006 local terms energy: -107.269104 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -338.813183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.813183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.813183 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -94.673 Base-Backbone interact. energy: -0.519 local terms energy: -114.246934 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -256.008140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.008140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.008140 (E_RNA) where: Base-Base interactions energy: -162.713 where: short stacking energy: -65.546 Base-Backbone interact. energy: -1.385 local terms energy: -91.909618 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -18.348 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -203.178395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.178395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.178395 (E_RNA) where: Base-Base interactions energy: -114.207 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.270 local terms energy: -88.701504 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -119.307129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.307129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.307129 (E_RNA) where: Base-Base interactions energy: -47.253 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.331 local terms energy: -71.722741 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -124.841007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.841007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.841007 (E_RNA) where: Base-Base interactions energy: -53.603 where: short stacking energy: -36.498 Base-Backbone interact. energy: 0.088 local terms energy: -71.326155 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -16.496 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: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -110.028766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.028766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.028766 (E_RNA) where: Base-Base interactions energy: -47.221 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.112 local terms energy: -62.695644 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -14.771 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -106.071899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.071899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.071899 (E_RNA) where: Base-Base interactions energy: -49.685 where: short stacking energy: -35.823 Base-Backbone interact. energy: 0.569 local terms energy: -56.956464 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -0.910 tors. eta vs tors. theta energy: 3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -389.443105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.443105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.443105 (E_RNA) where: Base-Base interactions energy: -265.501 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.079 local terms energy: -123.862972 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -381.901533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.901533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.901533 (E_RNA) where: Base-Base interactions energy: -258.153 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.005 local terms energy: -123.742976 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -32.248 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -319.357150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.357150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.357150 (E_RNA) where: Base-Base interactions energy: -201.106 where: short stacking energy: -90.387 Base-Backbone interact. energy: 0.332 local terms energy: -118.583599 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -320.721219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.721219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.721219 (E_RNA) where: Base-Base interactions energy: -225.291 where: short stacking energy: -98.154 Base-Backbone interact. energy: -0.438 local terms energy: -94.992712 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -244.608282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.608282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.608282 (E_RNA) where: Base-Base interactions energy: -150.005 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.544 local terms energy: -94.059426 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -199.093037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.093037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.093037 (E_RNA) where: Base-Base interactions energy: -119.712 where: short stacking energy: -51.018 Base-Backbone interact. energy: -0.276 local terms energy: -79.104779 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -9.915 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -135.840303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.840303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.840303 (E_RNA) where: Base-Base interactions energy: -52.239 where: short stacking energy: -46.614 Base-Backbone interact. energy: -0.670 local terms energy: -82.931559 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -12.965 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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -118.918024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.918024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.918024 (E_RNA) where: Base-Base interactions energy: -45.122 where: short stacking energy: -43.435 Base-Backbone interact. energy: -0.153 local terms energy: -73.643120 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -113.306077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.306077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.306077 (E_RNA) where: Base-Base interactions energy: -48.943 where: short stacking energy: -40.083 Base-Backbone interact. energy: 0.390 local terms energy: -64.752445 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -104.166042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.166042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.166042 (E_RNA) where: Base-Base interactions energy: -44.240 where: short stacking energy: -42.248 Base-Backbone interact. energy: -0.102 local terms energy: -59.824066 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -1.771 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: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -380.648838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.648838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.648838 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.475 local terms energy: -117.849059 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -378.555009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.555009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.555009 (E_RNA) where: Base-Base interactions energy: -248.336 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.701 local terms energy: -129.518291 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -335.604304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.604304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.604304 (E_RNA) where: Base-Base interactions energy: -223.044 where: short stacking energy: -100.464 Base-Backbone interact. energy: -0.626 local terms energy: -111.933596 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -29.639 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: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -315.829866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.829866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.829866 (E_RNA) where: Base-Base interactions energy: -211.645 where: short stacking energy: -89.052 Base-Backbone interact. energy: 0.170 local terms energy: -104.354477 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -30.169 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -233.719418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.719418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.719418 (E_RNA) where: Base-Base interactions energy: -139.275 where: short stacking energy: -64.346 Base-Backbone interact. energy: -0.258 local terms energy: -94.185909 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -17.216 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: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -213.058518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.058518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.058518 (E_RNA) where: Base-Base interactions energy: -127.029 where: short stacking energy: -56.080 Base-Backbone interact. energy: -0.298 local terms energy: -85.731686 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -128.842621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.842621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.842621 (E_RNA) where: Base-Base interactions energy: -55.881 where: short stacking energy: -42.589 Base-Backbone interact. energy: -0.433 local terms energy: -72.528354 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: 0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -135.511392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.511392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.511392 (E_RNA) where: Base-Base interactions energy: -53.897 where: short stacking energy: -40.569 Base-Backbone interact. energy: 1.156 local terms energy: -82.770378 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -7.579 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -128.484310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.484310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.484310 (E_RNA) where: Base-Base interactions energy: -44.926 where: short stacking energy: -36.602 Base-Backbone interact. energy: -0.132 local terms energy: -83.426355 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -125.116810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.116810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.116810 (E_RNA) where: Base-Base interactions energy: -58.066 where: short stacking energy: -38.581 Base-Backbone interact. energy: -0.299 local terms energy: -66.752407 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -387.658994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.658994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.658994 (E_RNA) where: Base-Base interactions energy: -267.468 where: short stacking energy: -112.644 Base-Backbone interact. energy: -0.236 local terms energy: -119.954954 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -34.194 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -390.448850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.448850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.448850 (E_RNA) where: Base-Base interactions energy: -262.591 where: short stacking energy: -118.785 Base-Backbone interact. energy: -0.003 local terms energy: -127.854851 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -330.985603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.985603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.985603 (E_RNA) where: Base-Base interactions energy: -220.135 where: short stacking energy: -93.554 Base-Backbone interact. energy: -1.920 local terms energy: -108.930591 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -26.054 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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -283.326199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.326199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.326199 (E_RNA) where: Base-Base interactions energy: -171.585 where: short stacking energy: -78.946 Base-Backbone interact. energy: 1.390 local terms energy: -113.130959 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -24.278 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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -253.990311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.990311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.990311 (E_RNA) where: Base-Base interactions energy: -159.910 where: short stacking energy: -79.018 Base-Backbone interact. energy: 0.489 local terms energy: -94.569852 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -16.211 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: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -233.113118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.113118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.113118 (E_RNA) where: Base-Base interactions energy: -147.314 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.086 local terms energy: -85.712683 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -127.945989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.945989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.945989 (E_RNA) where: Base-Base interactions energy: -68.229 where: short stacking energy: -37.689 Base-Backbone interact. energy: 1.597 local terms energy: -61.314118 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: 2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -142.522447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.522447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.522447 (E_RNA) where: Base-Base interactions energy: -64.689 where: short stacking energy: -46.983 Base-Backbone interact. energy: 1.315 local terms energy: -79.148477 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -9.831 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: 33 Temperature: 1.300000 Total energy: -123.361262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.361262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.361262 (E_RNA) where: Base-Base interactions energy: -47.525 where: short stacking energy: -41.599 Base-Backbone interact. energy: -0.966 local terms energy: -74.870782 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -101.916941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.916941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.916941 (E_RNA) where: Base-Base interactions energy: -18.988 where: short stacking energy: -17.746 Base-Backbone interact. energy: -0.083 local terms energy: -82.846426 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -11.812 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -394.821617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.821617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.821617 (E_RNA) where: Base-Base interactions energy: -267.977 where: short stacking energy: -118.212 Base-Backbone interact. energy: -1.094 local terms energy: -125.749832 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -38.146 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: -388.152546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.152546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152546 (E_RNA) where: Base-Base interactions energy: -261.705 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.514 local terms energy: -125.933645 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -36.736 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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -324.166437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.166437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.166437 (E_RNA) where: Base-Base interactions energy: -211.667 where: short stacking energy: -90.682 Base-Backbone interact. energy: 1.124 local terms energy: -113.623659 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -27.844 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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -298.212815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.212815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.212815 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -94.671 Base-Backbone interact. energy: -0.004 local terms energy: -107.592493 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -228.364019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.364019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.364019 (E_RNA) where: Base-Base interactions energy: -133.703 where: short stacking energy: -59.493 Base-Backbone interact. energy: -0.381 local terms energy: -94.280007 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -16.051 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -236.682834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.682834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.682834 (E_RNA) where: Base-Base interactions energy: -153.134 where: short stacking energy: -69.183 Base-Backbone interact. energy: -0.437 local terms energy: -83.112111 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -130.056726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.056726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.056726 (E_RNA) where: Base-Base interactions energy: -52.438 where: short stacking energy: -50.777 Base-Backbone interact. energy: -1.460 local terms energy: -76.159364 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -1.557 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -125.178928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.178928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.178928 (E_RNA) where: Base-Base interactions energy: -50.494 where: short stacking energy: -40.604 Base-Backbone interact. energy: -0.804 local terms energy: -73.881057 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -112.645576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.645576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.645576 (E_RNA) where: Base-Base interactions energy: -46.598 where: short stacking energy: -35.048 Base-Backbone interact. energy: 0.649 local terms energy: -66.696911 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -2.226 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -116.514514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.514514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.514514 (E_RNA) where: Base-Base interactions energy: -52.377 where: short stacking energy: -31.246 Base-Backbone interact. energy: -0.252 local terms energy: -63.886455 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -397.839806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.839806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.839806 (E_RNA) where: Base-Base interactions energy: -274.267 where: short stacking energy: -124.574 Base-Backbone interact. energy: -0.004 local terms energy: -123.568248 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -39.305 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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -385.308482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.308482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.308482 (E_RNA) where: Base-Base interactions energy: -267.926 where: short stacking energy: -119.427 Base-Backbone interact. energy: -0.220 local terms energy: -117.162182 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -346.282212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.282212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.282212 (E_RNA) where: Base-Base interactions energy: -234.706 where: short stacking energy: -96.154 Base-Backbone interact. energy: -0.021 local terms energy: -111.555560 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -282.996959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.996959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.996959 (E_RNA) where: Base-Base interactions energy: -176.419 where: short stacking energy: -86.156 Base-Backbone interact. energy: -0.299 local terms energy: -106.278683 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -233.639364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.639364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.639364 (E_RNA) where: Base-Base interactions energy: -137.407 where: short stacking energy: -82.943 Base-Backbone interact. energy: -0.443 local terms energy: -95.790069 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -24.575 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -234.824836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.824836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.824836 (E_RNA) where: Base-Base interactions energy: -153.607 where: short stacking energy: -79.013 Base-Backbone interact. energy: -0.812 local terms energy: -80.406055 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.017 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -141.307206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.307206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.307206 (E_RNA) where: Base-Base interactions energy: -51.817 where: short stacking energy: -51.026 Base-Backbone interact. energy: -1.301 local terms energy: -88.188729 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -139.820168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.820168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.820168 (E_RNA) where: Base-Base interactions energy: -59.509 where: short stacking energy: -52.431 Base-Backbone interact. energy: -0.303 local terms energy: -80.008528 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -120.764158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.764158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.764158 (E_RNA) where: Base-Base interactions energy: -52.519 where: short stacking energy: -47.664 Base-Backbone interact. energy: -0.017 local terms energy: -68.228098 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -11.186 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: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -106.829255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.829255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.829255 (E_RNA) where: Base-Base interactions energy: -38.054 where: short stacking energy: -29.486 Base-Backbone interact. energy: 0.588 local terms energy: -69.363522 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -14.411 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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -392.494246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.494246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.494246 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -117.394 Base-Backbone interact. energy: -1.054 local terms energy: -130.732767 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -368.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.809484 (E_RNA) where: Base-Base interactions energy: -254.218 where: short stacking energy: -108.905 Base-Backbone interact. energy: 1.251 local terms energy: -115.842516 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -347.893074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.893074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.893074 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -101.483 Base-Backbone interact. energy: -0.003 local terms energy: -116.652503 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -32.796 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: 36 Temperature: 1.050000 Total energy: -293.751656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.751656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.751656 (E_RNA) where: Base-Base interactions energy: -188.922 where: short stacking energy: -100.881 Base-Backbone interact. energy: -1.142 local terms energy: -103.688137 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -250.424615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.424615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.424615 (E_RNA) where: Base-Base interactions energy: -152.148 where: short stacking energy: -75.352 Base-Backbone interact. energy: -0.401 local terms energy: -97.875503 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -214.877722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.877722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.877722 (E_RNA) where: Base-Base interactions energy: -129.442 where: short stacking energy: -60.228 Base-Backbone interact. energy: -0.869 local terms energy: -84.566948 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -13.131 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -142.416071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.416071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.416071 (E_RNA) where: Base-Base interactions energy: -59.618 where: short stacking energy: -55.746 Base-Backbone interact. energy: 0.465 local terms energy: -83.262276 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -115.031404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.031404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.031404 (E_RNA) where: Base-Base interactions energy: -36.749 where: short stacking energy: -30.647 Base-Backbone interact. energy: 2.697 local terms energy: -80.979195 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -8.308 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: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -122.514631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.514631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.514631 (E_RNA) where: Base-Base interactions energy: -49.743 where: short stacking energy: -48.690 Base-Backbone interact. energy: -0.947 local terms energy: -71.824476 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -114.889109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.889109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.889109 (E_RNA) where: Base-Base interactions energy: -52.407 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.891 local terms energy: -61.590690 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: 5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -392.282088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.282088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.282088 (E_RNA) where: Base-Base interactions energy: -273.009 where: short stacking energy: -124.845 Base-Backbone interact. energy: -0.634 local terms energy: -118.639023 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -382.643976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.643976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.643976 (E_RNA) where: Base-Base interactions energy: -258.778 where: short stacking energy: -114.325 Base-Backbone interact. energy: -0.098 local terms energy: -123.768110 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -350.888529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.888529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.888529 (E_RNA) where: Base-Base interactions energy: -232.000 where: short stacking energy: -104.208 Base-Backbone interact. energy: -0.143 local terms energy: -118.744859 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -32.220 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: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -270.557606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.557606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.557606 (E_RNA) where: Base-Base interactions energy: -174.729 where: short stacking energy: -85.162 Base-Backbone interact. energy: -0.015 local terms energy: -95.813540 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -266.450469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.450469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.450469 (E_RNA) where: Base-Base interactions energy: -171.109 where: short stacking energy: -85.183 Base-Backbone interact. energy: -0.286 local terms energy: -95.055836 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -10.469 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -202.878397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.878397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.878397 (E_RNA) where: Base-Base interactions energy: -126.685 where: short stacking energy: -69.510 Base-Backbone interact. energy: -0.488 local terms energy: -75.704602 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -141.821629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.821629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.821629 (E_RNA) where: Base-Base interactions energy: -54.663 where: short stacking energy: -47.577 Base-Backbone interact. energy: -0.271 local terms energy: -86.887076 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -13.611 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -126.610056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.610056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.610056 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.374 local terms energy: -77.354726 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -11.601 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -119.313430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.313430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.313430 (E_RNA) where: Base-Base interactions energy: -44.622 where: short stacking energy: -32.207 Base-Backbone interact. energy: -0.127 local terms energy: -74.564032 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -8.811 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: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -100.056885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.056885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.056885 (E_RNA) where: Base-Base interactions energy: -26.268 where: short stacking energy: -21.635 Base-Backbone interact. energy: -0.247 local terms energy: -73.542715 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: 3.879 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: 38 Temperature: 0.900000 Total energy: -402.891178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.891178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.891178 (E_RNA) where: Base-Base interactions energy: -268.872 where: short stacking energy: -114.885 Base-Backbone interact. energy: -0.000 local terms energy: -134.018572 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -387.747031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.747031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.747031 (E_RNA) where: Base-Base interactions energy: -267.227 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.157 local terms energy: -120.363402 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -355.521087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.521087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.521087 (E_RNA) where: Base-Base interactions energy: -237.397 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.153 local terms energy: -117.971910 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -29.411 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: 38 Temperature: 1.050000 Total energy: -290.944044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.944044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.944044 (E_RNA) where: Base-Base interactions energy: -191.210 where: short stacking energy: -87.830 Base-Backbone interact. energy: -0.400 local terms energy: -99.333552 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -24.429 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -239.365101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.365101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.365101 (E_RNA) where: Base-Base interactions energy: -149.386 where: short stacking energy: -75.479 Base-Backbone interact. energy: 0.684 local terms energy: -90.663149 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -14.220 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: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -233.460489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.460489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.460489 (E_RNA) where: Base-Base interactions energy: -145.617 where: short stacking energy: -72.770 Base-Backbone interact. energy: -0.473 local terms energy: -87.371185 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -14.661 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -130.656677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.656677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.656677 (E_RNA) where: Base-Base interactions energy: -56.339 where: short stacking energy: -42.150 Base-Backbone interact. energy: -0.207 local terms energy: -74.110688 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -124.628070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.628070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.628070 (E_RNA) where: Base-Base interactions energy: -39.608 where: short stacking energy: -36.313 Base-Backbone interact. energy: -0.870 local terms energy: -84.149863 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -121.919415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.919415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.919415 (E_RNA) where: Base-Base interactions energy: -55.497 where: short stacking energy: -42.291 Base-Backbone interact. energy: -1.508 local terms energy: -64.914000 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -6.480 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -104.814641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.814641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.814641 (E_RNA) where: Base-Base interactions energy: -46.138 where: short stacking energy: -39.101 Base-Backbone interact. energy: 1.632 local terms energy: -60.308535 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -7.981 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -389.340935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.340935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.340935 (E_RNA) where: Base-Base interactions energy: -274.398 where: short stacking energy: -126.470 Base-Backbone interact. energy: 0.980 local terms energy: -115.923634 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -381.445599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.445599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.445599 (E_RNA) where: Base-Base interactions energy: -259.115 where: short stacking energy: -113.785 Base-Backbone interact. energy: -0.745 local terms energy: -121.584620 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -340.029449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.029449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.029449 (E_RNA) where: Base-Base interactions energy: -226.283 where: short stacking energy: -92.830 Base-Backbone interact. energy: -0.575 local terms energy: -113.170889 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -29.161 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -312.075985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.075985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.075985 (E_RNA) where: Base-Base interactions energy: -203.830 where: short stacking energy: -89.679 Base-Backbone interact. energy: -0.121 local terms energy: -108.125071 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -29.827 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -221.649845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.649845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.649845 (E_RNA) where: Base-Base interactions energy: -126.121 where: short stacking energy: -74.392 Base-Backbone interact. energy: -2.116 local terms energy: -93.412955 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -247.583588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.583588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.583588 (E_RNA) where: Base-Base interactions energy: -153.460 where: short stacking energy: -69.581 Base-Backbone interact. energy: 0.100 local terms energy: -94.223363 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -128.965659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.965659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.965659 (E_RNA) where: Base-Base interactions energy: -47.963 where: short stacking energy: -47.963 Base-Backbone interact. energy: -0.286 local terms energy: -80.715909 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -135.606750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.606750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.606750 (E_RNA) where: Base-Base interactions energy: -49.660 where: short stacking energy: -42.365 Base-Backbone interact. energy: -0.032 local terms energy: -85.914356 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -113.621265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.621265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.621265 (E_RNA) where: Base-Base interactions energy: -37.601 where: short stacking energy: -31.299 Base-Backbone interact. energy: 0.057 local terms energy: -76.077310 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -16.982 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -117.461330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.461330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.461330 (E_RNA) where: Base-Base interactions energy: -43.390 where: short stacking energy: -16.332 Base-Backbone interact. energy: -1.617 local terms energy: -72.454009 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -385.842702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.842702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.842702 (E_RNA) where: Base-Base interactions energy: -261.850 where: short stacking energy: -116.597 Base-Backbone interact. energy: -0.595 local terms energy: -123.397177 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -368.290710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.290710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290710 (E_RNA) where: Base-Base interactions energy: -252.960 where: short stacking energy: -109.516 Base-Backbone interact. energy: -0.018 local terms energy: -115.312842 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -34.455 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -339.395874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.395874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.395874 (E_RNA) where: Base-Base interactions energy: -232.130 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.573 local terms energy: -106.693252 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -29.311 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -302.136296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.136296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.136296 (E_RNA) where: Base-Base interactions energy: -183.073 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.282 local terms energy: -118.781732 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -30.615 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -277.814104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.814104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.814104 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -88.888 Base-Backbone interact. energy: -0.237 local terms energy: -104.258157 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -220.068066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.068066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.068066 (E_RNA) where: Base-Base interactions energy: -121.057 where: short stacking energy: -60.633 Base-Backbone interact. energy: -0.253 local terms energy: -98.758437 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -149.309478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.309478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.309478 (E_RNA) where: Base-Base interactions energy: -64.508 where: short stacking energy: -53.311 Base-Backbone interact. energy: 1.276 local terms energy: -86.077876 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -14.472 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -114.425889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.425889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.425889 (E_RNA) where: Base-Base interactions energy: -36.468 where: short stacking energy: -36.207 Base-Backbone interact. energy: -0.166 local terms energy: -77.791633 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -142.543939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.543939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.543939 (E_RNA) where: Base-Base interactions energy: -50.986 where: short stacking energy: -44.152 Base-Backbone interact. energy: -0.016 local terms energy: -91.541629 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -105.203801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.203801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.203801 (E_RNA) where: Base-Base interactions energy: -33.592 where: short stacking energy: -29.017 Base-Backbone interact. energy: -0.519 local terms energy: -71.092923 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: 6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -399.426234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.426234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.426234 (E_RNA) where: Base-Base interactions energy: -271.988 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.012 local terms energy: -127.426504 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -388.199923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.199923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199923 (E_RNA) where: Base-Base interactions energy: -269.939 where: short stacking energy: -124.953 Base-Backbone interact. energy: -0.003 local terms energy: -118.257793 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -344.018918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.018918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.018918 (E_RNA) where: Base-Base interactions energy: -224.885 where: short stacking energy: -100.689 Base-Backbone interact. energy: 0.013 local terms energy: -119.147103 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -293.441845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.441845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.441845 (E_RNA) where: Base-Base interactions energy: -193.373 where: short stacking energy: -81.557 Base-Backbone interact. energy: -0.699 local terms energy: -99.369435 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -21.582 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -297.582208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.582208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.582208 (E_RNA) where: Base-Base interactions energy: -189.526 where: short stacking energy: -83.786 Base-Backbone interact. energy: 0.987 local terms energy: -109.042950 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -210.667009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.667009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.667009 (E_RNA) where: Base-Base interactions energy: -111.140 where: short stacking energy: -73.071 Base-Backbone interact. energy: -0.019 local terms energy: -99.508444 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -23.602 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: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -141.260355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.260355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.260355 (E_RNA) where: Base-Base interactions energy: -66.401 where: short stacking energy: -40.521 Base-Backbone interact. energy: -0.453 local terms energy: -74.406226 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -13.193 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: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -128.741835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.741835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.741835 (E_RNA) where: Base-Base interactions energy: -48.084 where: short stacking energy: -47.681 Base-Backbone interact. energy: -0.273 local terms energy: -80.385354 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -11.567 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: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -112.679428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.679428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.679428 (E_RNA) where: Base-Base interactions energy: -32.400 where: short stacking energy: -27.320 Base-Backbone interact. energy: -0.206 local terms energy: -80.073368 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -14.729 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: 41 Temperature: 1.350000 Total energy: -108.211776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.211776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.211776 (E_RNA) where: Base-Base interactions energy: -35.807 where: short stacking energy: -34.943 Base-Backbone interact. energy: 0.775 local terms energy: -73.180446 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: 1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -396.576698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.576698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.576698 (E_RNA) where: Base-Base interactions energy: -269.882 where: short stacking energy: -116.088 Base-Backbone interact. energy: -1.968 local terms energy: -124.726552 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -389.844610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.844610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.844610 (E_RNA) where: Base-Base interactions energy: -271.569 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.122 local terms energy: -118.152872 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -335.329068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.329068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.329068 (E_RNA) where: Base-Base interactions energy: -217.116 where: short stacking energy: -90.298 Base-Backbone interact. energy: 1.781 local terms energy: -119.994423 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -28.792 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -303.799595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.799595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.799595 (E_RNA) where: Base-Base interactions energy: -200.011 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.340 local terms energy: -103.449208 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -23.042 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: 42 Temperature: 1.100000 Total energy: -285.572192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.572192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.572192 (E_RNA) where: Base-Base interactions energy: -178.430 where: short stacking energy: -79.811 Base-Backbone interact. energy: 0.721 local terms energy: -107.862491 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -22.697 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -189.482451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.482451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.482451 (E_RNA) where: Base-Base interactions energy: -105.239 where: short stacking energy: -65.712 Base-Backbone interact. energy: -0.078 local terms energy: -84.166091 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -138.077066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.077066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.077066 (E_RNA) where: Base-Base interactions energy: -61.517 where: short stacking energy: -46.083 Base-Backbone interact. energy: -0.862 local terms energy: -75.697858 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -146.356001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.356001 (E_RNA) where: Base-Base interactions energy: -76.724 where: short stacking energy: -43.321 Base-Backbone interact. energy: -0.097 local terms energy: -69.535114 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -111.722440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.722440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.722440 (E_RNA) where: Base-Base interactions energy: -49.189 where: short stacking energy: -43.190 Base-Backbone interact. energy: 2.066 local terms energy: -64.599159 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -111.774504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.774504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.774504 (E_RNA) where: Base-Base interactions energy: -57.437 where: short stacking energy: -42.110 Base-Backbone interact. energy: -0.095 local terms energy: -54.242453 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -394.076868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.076868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.076868 (E_RNA) where: Base-Base interactions energy: -269.045 where: short stacking energy: -115.027 Base-Backbone interact. energy: -0.002 local terms energy: -125.029589 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -394.638141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.638141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.638141 (E_RNA) where: Base-Base interactions energy: -260.668 where: short stacking energy: -120.705 Base-Backbone interact. energy: 0.327 local terms energy: -134.296590 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -36.617 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -341.973616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.973616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.973616 (E_RNA) where: Base-Base interactions energy: -232.542 where: short stacking energy: -99.129 Base-Backbone interact. energy: -1.016 local terms energy: -108.415610 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -33.780 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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -313.541051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.541051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.541051 (E_RNA) where: Base-Base interactions energy: -208.486 where: short stacking energy: -95.894 Base-Backbone interact. energy: -0.290 local terms energy: -104.764631 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -307.282570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.282570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.282570 (E_RNA) where: Base-Base interactions energy: -197.889 where: short stacking energy: -91.144 Base-Backbone interact. energy: 0.120 local terms energy: -109.513164 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -188.476838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.476838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.476838 (E_RNA) where: Base-Base interactions energy: -106.551 where: short stacking energy: -59.401 Base-Backbone interact. energy: -0.782 local terms energy: -81.144096 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -150.468151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.468151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.468151 (E_RNA) where: Base-Base interactions energy: -60.051 where: short stacking energy: -57.590 Base-Backbone interact. energy: -0.539 local terms energy: -89.877962 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -12.865 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: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -144.496805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.496805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.496805 (E_RNA) where: Base-Base interactions energy: -79.730 where: short stacking energy: -38.325 Base-Backbone interact. energy: -0.689 local terms energy: -64.077656 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -3.003 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: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -110.006751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.006751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.006751 (E_RNA) where: Base-Base interactions energy: -42.577 where: short stacking energy: -37.323 Base-Backbone interact. energy: -0.194 local terms energy: -67.235588 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -1.905 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: 43 Temperature: 1.350000 Total energy: -106.539899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.539899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.539899 (E_RNA) where: Base-Base interactions energy: -47.040 where: short stacking energy: -39.526 Base-Backbone interact. energy: -0.331 local terms energy: -59.168617 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -8.341 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -387.804212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.804212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.804212 (E_RNA) where: Base-Base interactions energy: -264.531 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.231 local terms energy: -123.042400 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -380.606724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.606724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.606724 (E_RNA) where: Base-Base interactions energy: -259.859 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.081 local terms energy: -120.667108 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -343.139017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.139017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.139017 (E_RNA) where: Base-Base interactions energy: -229.393 where: short stacking energy: -96.309 Base-Backbone interact. energy: -0.506 local terms energy: -113.240019 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -301.995153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.995153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.995153 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -96.729 Base-Backbone interact. energy: -1.592 local terms energy: -110.981958 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -30.002 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -296.987406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.987406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.987406 (E_RNA) where: Base-Base interactions energy: -196.309 where: short stacking energy: -84.715 Base-Backbone interact. energy: -1.435 local terms energy: -99.243539 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -203.727604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.727604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.727604 (E_RNA) where: Base-Base interactions energy: -120.612 where: short stacking energy: -73.123 Base-Backbone interact. energy: 1.794 local terms energy: -84.909881 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -15.730 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -122.504368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.504368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.504368 (E_RNA) where: Base-Base interactions energy: -57.181 where: short stacking energy: -34.234 Base-Backbone interact. energy: -0.222 local terms energy: -65.101725 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: 6.252 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: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -118.022749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.022749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.022749 (E_RNA) where: Base-Base interactions energy: -49.501 where: short stacking energy: -37.377 Base-Backbone interact. energy: -0.214 local terms energy: -68.308206 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -113.266140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.266140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.266140 (E_RNA) where: Base-Base interactions energy: -46.919 where: short stacking energy: -37.413 Base-Backbone interact. energy: -0.290 local terms energy: -66.056838 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -102.099320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.099320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.099320 (E_RNA) where: Base-Base interactions energy: -30.982 where: short stacking energy: -30.151 Base-Backbone interact. energy: 0.159 local terms energy: -71.276253 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -397.826537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.826537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.826537 (E_RNA) where: Base-Base interactions energy: -271.723 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.167 local terms energy: -125.936520 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -36.422 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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -377.197202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.197202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.197202 (E_RNA) where: Base-Base interactions energy: -256.719 where: short stacking energy: -111.456 Base-Backbone interact. energy: -0.577 local terms energy: -119.901252 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -340.528995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.528995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.528995 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.608 local terms energy: -113.744171 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -309.307353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.307353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.307353 (E_RNA) where: Base-Base interactions energy: -209.770 where: short stacking energy: -85.504 Base-Backbone interact. energy: -1.123 local terms energy: -98.414469 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -282.356225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.356225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.356225 (E_RNA) where: Base-Base interactions energy: -171.401 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.251 local terms energy: -110.704390 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -206.449867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.449867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.449867 (E_RNA) where: Base-Base interactions energy: -117.214 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.023 local terms energy: -89.213058 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -12.873 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: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -134.969140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.969140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.969140 (E_RNA) where: Base-Base interactions energy: -62.965 where: short stacking energy: -45.764 Base-Backbone interact. energy: -0.394 local terms energy: -71.610208 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -1.070 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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -118.474164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.474164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.474164 (E_RNA) where: Base-Base interactions energy: -45.229 where: short stacking energy: -38.296 Base-Backbone interact. energy: 0.108 local terms energy: -73.353730 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -133.498772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.498772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.498772 (E_RNA) where: Base-Base interactions energy: -61.420 where: short stacking energy: -47.342 Base-Backbone interact. energy: -0.191 local terms energy: -71.887687 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -10.123 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: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -104.948988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.948988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.948988 (E_RNA) where: Base-Base interactions energy: -37.593 where: short stacking energy: -34.659 Base-Backbone interact. energy: 0.106 local terms energy: -67.461835 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -396.320098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.320098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.320098 (E_RNA) where: Base-Base interactions energy: -267.907 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.334 local terms energy: -128.079596 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -37.473 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: 46 Temperature: 0.950000 Total energy: -379.333384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.333384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.333384 (E_RNA) where: Base-Base interactions energy: -256.428 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.040 local terms energy: -122.865985 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -37.393 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -320.134315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.134315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.134315 (E_RNA) where: Base-Base interactions energy: -218.555 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.086 local terms energy: -101.492917 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -315.900675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.900675 (E_RNA) where: Base-Base interactions energy: -206.396 where: short stacking energy: -78.704 Base-Backbone interact. energy: -2.773 local terms energy: -106.731236 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -283.390537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.390537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.390537 (E_RNA) where: Base-Base interactions energy: -182.710 where: short stacking energy: -82.259 Base-Backbone interact. energy: 0.364 local terms energy: -101.044657 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -239.521726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.521726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.521726 (E_RNA) where: Base-Base interactions energy: -138.480 where: short stacking energy: -77.113 Base-Backbone interact. energy: -0.350 local terms energy: -100.692091 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.648 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -134.528509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.528509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.528509 (E_RNA) where: Base-Base interactions energy: -49.453 where: short stacking energy: -39.287 Base-Backbone interact. energy: 0.283 local terms energy: -85.358656 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -118.003331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.003331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.003331 (E_RNA) where: Base-Base interactions energy: -52.502 where: short stacking energy: -35.014 Base-Backbone interact. energy: 0.010 local terms energy: -65.511728 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -6.058 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -111.956915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.956915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.956915 (E_RNA) where: Base-Base interactions energy: -38.796 where: short stacking energy: -38.796 Base-Backbone interact. energy: -0.213 local terms energy: -72.947564 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -112.468594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.468594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.468594 (E_RNA) where: Base-Base interactions energy: -43.100 where: short stacking energy: -33.100 Base-Backbone interact. energy: -0.102 local terms energy: -69.266381 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -388.543335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.543335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.543335 (E_RNA) where: Base-Base interactions energy: -264.315 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.002 local terms energy: -124.226662 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -389.002209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.002209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.002209 (E_RNA) where: Base-Base interactions energy: -272.379 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.006 local terms energy: -116.617701 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -37.037 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -342.042777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.042777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.042777 (E_RNA) where: Base-Base interactions energy: -224.993 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.170 local terms energy: -116.880523 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -306.548202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.548202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.548202 (E_RNA) where: Base-Base interactions energy: -202.805 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.404 local terms energy: -103.339827 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -286.855146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.855146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.855146 (E_RNA) where: Base-Base interactions energy: -181.643 where: short stacking energy: -82.750 Base-Backbone interact. energy: 0.172 local terms energy: -105.384272 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -201.034339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.034339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.034339 (E_RNA) where: Base-Base interactions energy: -119.155 where: short stacking energy: -67.218 Base-Backbone interact. energy: -0.631 local terms energy: -81.248104 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -12.729 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -137.755168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.755168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.755168 (E_RNA) where: Base-Base interactions energy: -52.391 where: short stacking energy: -47.517 Base-Backbone interact. energy: -0.383 local terms energy: -84.981461 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -131.984540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.984540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.984540 (E_RNA) where: Base-Base interactions energy: -49.186 where: short stacking energy: -47.658 Base-Backbone interact. energy: -1.107 local terms energy: -81.691008 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -109.690406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.690406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.690406 (E_RNA) where: Base-Base interactions energy: -30.905 where: short stacking energy: -30.905 Base-Backbone interact. energy: -0.169 local terms energy: -78.617145 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -4.354 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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -112.059032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.059032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.059032 (E_RNA) where: Base-Base interactions energy: -45.872 where: short stacking energy: -39.244 Base-Backbone interact. energy: -0.300 local terms energy: -65.887393 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: 1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -389.560961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.560961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.560961 (E_RNA) where: Base-Base interactions energy: -267.761 where: short stacking energy: -123.258 Base-Backbone interact. energy: -0.336 local terms energy: -121.463754 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -33.152 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -388.963378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.963378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.963378 (E_RNA) where: Base-Base interactions energy: -270.126 where: short stacking energy: -121.350 Base-Backbone interact. energy: -0.616 local terms energy: -118.221459 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -345.679881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.679881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.679881 (E_RNA) where: Base-Base interactions energy: -225.467 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.014 local terms energy: -120.199600 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -34.615 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: 48 Temperature: 1.050000 Total energy: -293.899863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.899863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.899863 (E_RNA) where: Base-Base interactions energy: -192.735 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.199 local terms energy: -100.965526 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -266.062698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.062698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.062698 (E_RNA) where: Base-Base interactions energy: -166.364 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.285 local terms energy: -99.413730 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -216.132511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.132511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.132511 (E_RNA) where: Base-Base interactions energy: -124.395 where: short stacking energy: -71.817 Base-Backbone interact. energy: 0.003 local terms energy: -91.740013 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -121.660210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.660210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.660210 (E_RNA) where: Base-Base interactions energy: -58.176 where: short stacking energy: -27.591 Base-Backbone interact. energy: 0.128 local terms energy: -63.611907 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: 8.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -119.295157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.295157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.295157 (E_RNA) where: Base-Base interactions energy: -63.533 where: short stacking energy: -50.684 Base-Backbone interact. energy: 0.735 local terms energy: -56.496923 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -9.308 flat angles P-C4'-P energy: -10.901 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -119.786140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.786140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.786140 (E_RNA) where: Base-Base interactions energy: -44.159 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.197 local terms energy: -75.430117 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -16.508 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: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -104.121588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.121588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.121588 (E_RNA) where: Base-Base interactions energy: -28.730 where: short stacking energy: -26.079 Base-Backbone interact. energy: 1.435 local terms energy: -76.826495 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -10.752 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: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -395.137741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.137741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.137741 (E_RNA) where: Base-Base interactions energy: -271.757 where: short stacking energy: -126.080 Base-Backbone interact. energy: -0.059 local terms energy: -123.321696 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -36.457 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -378.842135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.842135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.842135 (E_RNA) where: Base-Base interactions energy: -252.940 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.101 local terms energy: -125.801203 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -351.922524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.922524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.922524 (E_RNA) where: Base-Base interactions energy: -238.709 where: short stacking energy: -96.789 Base-Backbone interact. energy: -0.020 local terms energy: -113.193769 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -289.606033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.606033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.606033 (E_RNA) where: Base-Base interactions energy: -193.920 where: short stacking energy: -86.479 Base-Backbone interact. energy: -0.283 local terms energy: -95.402610 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -290.331261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.331261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.331261 (E_RNA) where: Base-Base interactions energy: -183.986 where: short stacking energy: -83.980 Base-Backbone interact. energy: 0.006 local terms energy: -106.351231 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -216.967223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.967223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.967223 (E_RNA) where: Base-Base interactions energy: -127.531 where: short stacking energy: -72.785 Base-Backbone interact. energy: -0.177 local terms energy: -89.258914 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -125.567928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.567928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.567928 (E_RNA) where: Base-Base interactions energy: -45.911 where: short stacking energy: -42.295 Base-Backbone interact. energy: 0.083 local terms energy: -79.739776 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -120.755301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.755301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.755301 (E_RNA) where: Base-Base interactions energy: -42.109 where: short stacking energy: -40.765 Base-Backbone interact. energy: -1.417 local terms energy: -77.228627 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -112.259004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.259004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.259004 (E_RNA) where: Base-Base interactions energy: -48.262 where: short stacking energy: -40.453 Base-Backbone interact. energy: -0.821 local terms energy: -63.175504 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -101.405250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.405250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.405250 (E_RNA) where: Base-Base interactions energy: -41.057 where: short stacking energy: -38.970 Base-Backbone interact. energy: -0.120 local terms energy: -60.228513 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -394.263991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.263991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.263991 (E_RNA) where: Base-Base interactions energy: -269.413 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.008 local terms energy: -124.842937 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -384.840932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.840932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.840932 (E_RNA) where: Base-Base interactions energy: -257.970 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.027 local terms energy: -126.843756 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -343.577851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.577851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.577851 (E_RNA) where: Base-Base interactions energy: -230.262 where: short stacking energy: -101.454 Base-Backbone interact. energy: -0.091 local terms energy: -113.224849 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -31.518 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -289.065011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.065011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.065011 (E_RNA) where: Base-Base interactions energy: -196.546 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.307 local terms energy: -92.211744 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -21.973 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: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -305.636251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.636251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.636251 (E_RNA) where: Base-Base interactions energy: -198.510 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.224 local terms energy: -106.901631 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -205.107094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.107094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.107094 (E_RNA) where: Base-Base interactions energy: -112.743 where: short stacking energy: -66.757 Base-Backbone interact. energy: -0.135 local terms energy: -92.229143 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -118.033942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.033942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.033942 (E_RNA) where: Base-Base interactions energy: -39.810 where: short stacking energy: -35.842 Base-Backbone interact. energy: -0.268 local terms energy: -77.955985 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -9.519 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -140.575557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.575557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.575557 (E_RNA) where: Base-Base interactions energy: -51.823 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.108 local terms energy: -88.643750 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -118.358497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.358497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.358497 (E_RNA) where: Base-Base interactions energy: -51.295 where: short stacking energy: -25.029 Base-Backbone interact. energy: -1.060 local terms energy: -66.003344 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: 3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -110.148829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.148829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.148829 (E_RNA) where: Base-Base interactions energy: -34.969 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.443 local terms energy: -74.736949 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -381.146410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.146410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.146410 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.632 local terms energy: -114.208669 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -381.471491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.471491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.471491 (E_RNA) where: Base-Base interactions energy: -259.775 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.005 local terms energy: -121.691452 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -342.313145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.313145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.313145 (E_RNA) where: Base-Base interactions energy: -233.202 where: short stacking energy: -95.273 Base-Backbone interact. energy: 1.339 local terms energy: -110.450073 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -310.813315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.813315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.813315 (E_RNA) where: Base-Base interactions energy: -196.414 where: short stacking energy: -93.213 Base-Backbone interact. energy: -0.111 local terms energy: -114.288151 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -301.243174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.243174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.243174 (E_RNA) where: Base-Base interactions energy: -196.735 where: short stacking energy: -86.941 Base-Backbone interact. energy: -0.579 local terms energy: -103.929624 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.136 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: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -191.341835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.341835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.341835 (E_RNA) where: Base-Base interactions energy: -109.661 where: short stacking energy: -63.120 Base-Backbone interact. energy: -0.275 local terms energy: -81.406225 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -12.120 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -126.444769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.444769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.444769 (E_RNA) where: Base-Base interactions energy: -45.243 where: short stacking energy: -39.245 Base-Backbone interact. energy: -0.152 local terms energy: -81.049792 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -118.934849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.934849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.934849 (E_RNA) where: Base-Base interactions energy: -43.256 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.082 local terms energy: -75.596329 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -135.479637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.479637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.479637 (E_RNA) where: Base-Base interactions energy: -52.527 where: short stacking energy: -52.527 Base-Backbone interact. energy: -0.303 local terms energy: -82.649311 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -15.151 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -99.680521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.680521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.680521 (E_RNA) where: Base-Base interactions energy: -24.494 where: short stacking energy: -23.529 Base-Backbone interact. energy: -0.160 local terms energy: -75.026769 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -388.583452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.583452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.583452 (E_RNA) where: Base-Base interactions energy: -262.542 where: short stacking energy: -116.363 Base-Backbone interact. energy: -1.136 local terms energy: -124.904821 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -377.326644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.326644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.326644 (E_RNA) where: Base-Base interactions energy: -262.221 where: short stacking energy: -119.067 Base-Backbone interact. energy: 0.280 local terms energy: -115.386112 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -328.771620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.771620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.771620 (E_RNA) where: Base-Base interactions energy: -220.993 where: short stacking energy: -85.267 Base-Backbone interact. energy: -0.062 local terms energy: -107.716169 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -302.316109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.316109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.316109 (E_RNA) where: Base-Base interactions energy: -188.746 where: short stacking energy: -83.783 Base-Backbone interact. energy: -0.200 local terms energy: -113.370963 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -311.461272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.461272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.461272 (E_RNA) where: Base-Base interactions energy: -217.829 where: short stacking energy: -84.389 Base-Backbone interact. energy: -0.584 local terms energy: -93.047521 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -189.257117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.257117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.257117 (E_RNA) where: Base-Base interactions energy: -106.234 where: short stacking energy: -62.375 Base-Backbone interact. energy: -0.844 local terms energy: -82.178667 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -129.616345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.616345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.616345 (E_RNA) where: Base-Base interactions energy: -66.649 where: short stacking energy: -51.269 Base-Backbone interact. energy: 0.430 local terms energy: -63.397961 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -125.993153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.993153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.993153 (E_RNA) where: Base-Base interactions energy: -54.237 where: short stacking energy: -40.284 Base-Backbone interact. energy: -0.242 local terms energy: -71.514529 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -1.674 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -111.929541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.929541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.929541 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -31.475 Base-Backbone interact. energy: -0.878 local terms energy: -73.908839 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -97.563945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.563945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.563945 (E_RNA) where: Base-Base interactions energy: -32.188 where: short stacking energy: -28.600 Base-Backbone interact. energy: 1.813 local terms energy: -67.189404 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: 4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -385.872427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.872427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.872427 (E_RNA) where: Base-Base interactions energy: -258.245 where: short stacking energy: -115.533 Base-Backbone interact. energy: -0.220 local terms energy: -127.407249 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -360.801330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.801330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.801330 (E_RNA) where: Base-Base interactions energy: -241.231 where: short stacking energy: -101.883 Base-Backbone interact. energy: -0.005 local terms energy: -119.565931 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -370.825218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.825218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.825218 (E_RNA) where: Base-Base interactions energy: -256.954 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.644 local terms energy: -113.226521 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -36.077 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: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -338.388821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.388821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.388821 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -88.823 Base-Backbone interact. energy: -1.001 local terms energy: -100.149496 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -308.968765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.968765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.968765 (E_RNA) where: Base-Base interactions energy: -207.505 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.002 local terms energy: -101.461939 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -35.846 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: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -197.677430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.677430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.677430 (E_RNA) where: Base-Base interactions energy: -106.876 where: short stacking energy: -76.066 Base-Backbone interact. energy: -1.840 local terms energy: -88.961680 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -18.686 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -130.398604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.398604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.398604 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -44.500 Base-Backbone interact. energy: -0.928 local terms energy: -64.806400 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: 1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -135.372820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.372820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.372820 (E_RNA) where: Base-Base interactions energy: -52.735 where: short stacking energy: -50.122 Base-Backbone interact. energy: -0.110 local terms energy: -82.528007 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -118.260946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.260946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.260946 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -33.119 Base-Backbone interact. energy: 1.663 local terms energy: -69.405513 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -0.331 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -107.183572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.183572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.183572 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -27.907 Base-Backbone interact. energy: -0.325 local terms energy: -70.451284 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -388.746877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.746877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.746877 (E_RNA) where: Base-Base interactions energy: -260.839 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.290 local terms energy: -127.617763 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -352.984070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.984070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.984070 (E_RNA) where: Base-Base interactions energy: -235.556 where: short stacking energy: -98.138 Base-Backbone interact. energy: -0.010 local terms energy: -117.418925 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -382.178155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.178155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.178155 (E_RNA) where: Base-Base interactions energy: -266.331 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.852 local terms energy: -114.994698 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -329.957450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.957450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.957450 (E_RNA) where: Base-Base interactions energy: -223.503 where: short stacking energy: -86.044 Base-Backbone interact. energy: -0.746 local terms energy: -105.708085 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -295.776447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.776447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.776447 (E_RNA) where: Base-Base interactions energy: -188.684 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.491 local terms energy: -106.601379 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -214.064346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.064346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.064346 (E_RNA) where: Base-Base interactions energy: -123.034 where: short stacking energy: -70.321 Base-Backbone interact. energy: -0.124 local terms energy: -90.906551 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -132.758600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.758600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.758600 (E_RNA) where: Base-Base interactions energy: -55.097 where: short stacking energy: -36.462 Base-Backbone interact. energy: -0.710 local terms energy: -76.951602 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -12.921 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -134.004742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.004742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.004742 (E_RNA) where: Base-Base interactions energy: -55.776 where: short stacking energy: -33.498 Base-Backbone interact. energy: -0.794 local terms energy: -77.435050 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -121.118978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.118978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.118978 (E_RNA) where: Base-Base interactions energy: -40.615 where: short stacking energy: -40.615 Base-Backbone interact. energy: -0.358 local terms energy: -80.145754 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -15.774 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -113.590219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.590219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.590219 (E_RNA) where: Base-Base interactions energy: -41.733 where: short stacking energy: -41.733 Base-Backbone interact. energy: -0.506 local terms energy: -71.350519 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -5.256 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: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -388.098795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.098795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.098795 (E_RNA) where: Base-Base interactions energy: -258.395 where: short stacking energy: -120.615 Base-Backbone interact. energy: -0.802 local terms energy: -128.901667 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -35.752 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -387.441851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.441851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.441851 (E_RNA) where: Base-Base interactions energy: -259.675 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.277 local terms energy: -127.490684 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -348.885816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.885816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.885816 (E_RNA) where: Base-Base interactions energy: -232.479 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.609 local terms energy: -115.797342 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -334.251130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.251130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.251130 (E_RNA) where: Base-Base interactions energy: -227.335 where: short stacking energy: -87.864 Base-Backbone interact. energy: -0.931 local terms energy: -105.985006 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -24.401 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: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -276.760649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.760649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.760649 (E_RNA) where: Base-Base interactions energy: -177.033 where: short stacking energy: -88.558 Base-Backbone interact. energy: -0.078 local terms energy: -99.649135 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -208.714459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.714459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.714459 (E_RNA) where: Base-Base interactions energy: -111.950 where: short stacking energy: -67.920 Base-Backbone interact. energy: 0.056 local terms energy: -96.821277 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -17.000 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: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -119.555655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.555655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.555655 (E_RNA) where: Base-Base interactions energy: -44.072 where: short stacking energy: -32.364 Base-Backbone interact. energy: -2.362 local terms energy: -73.122077 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: 2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -130.632599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.632599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.632599 (E_RNA) where: Base-Base interactions energy: -57.780 where: short stacking energy: -40.986 Base-Backbone interact. energy: -0.370 local terms energy: -72.483358 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -122.926582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.926582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.926582 (E_RNA) where: Base-Base interactions energy: -60.686 where: short stacking energy: -29.006 Base-Backbone interact. energy: -0.405 local terms energy: -61.835750 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: 0.561 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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -115.077783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.077783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.077783 (E_RNA) where: Base-Base interactions energy: -40.674 where: short stacking energy: -35.163 Base-Backbone interact. energy: -0.136 local terms energy: -74.268267 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -389.735318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.735318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.735318 (E_RNA) where: Base-Base interactions energy: -268.678 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.182 local terms energy: -120.874949 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -388.171983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.171983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.171983 (E_RNA) where: Base-Base interactions energy: -259.970 where: short stacking energy: -114.563 Base-Backbone interact. energy: -0.529 local terms energy: -127.672425 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -346.907493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.907493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.907493 (E_RNA) where: Base-Base interactions energy: -235.934 where: short stacking energy: -90.156 Base-Backbone interact. energy: -0.374 local terms energy: -110.599409 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -335.854759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.854759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.854759 (E_RNA) where: Base-Base interactions energy: -226.200 where: short stacking energy: -98.736 Base-Backbone interact. energy: 0.171 local terms energy: -109.826415 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -270.025685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.025685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.025685 (E_RNA) where: Base-Base interactions energy: -182.805 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.735 local terms energy: -86.485854 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -22.687 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -207.577822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.577822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.577822 (E_RNA) where: Base-Base interactions energy: -111.997 where: short stacking energy: -65.635 Base-Backbone interact. energy: -0.104 local terms energy: -95.476267 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -20.276 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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -142.011858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.011858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.011858 (E_RNA) where: Base-Base interactions energy: -62.397 where: short stacking energy: -59.886 Base-Backbone interact. energy: -0.375 local terms energy: -79.239624 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -148.362184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.362184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.362184 (E_RNA) where: Base-Base interactions energy: -73.132 where: short stacking energy: -48.276 Base-Backbone interact. energy: -0.347 local terms energy: -74.882960 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -124.927017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.927017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.927017 (E_RNA) where: Base-Base interactions energy: -64.686 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.543 local terms energy: -59.697735 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -1.207 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: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -116.648009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.648009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.648009 (E_RNA) where: Base-Base interactions energy: -54.023 where: short stacking energy: -36.899 Base-Backbone interact. energy: -0.394 local terms energy: -62.230317 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -392.475042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.475042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.475042 (E_RNA) where: Base-Base interactions energy: -261.208 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.002 local terms energy: -131.265455 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -347.250828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.250828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.250828 (E_RNA) where: Base-Base interactions energy: -233.281 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.770 local terms energy: -113.199643 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -370.026191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.026191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.026191 (E_RNA) where: Base-Base interactions energy: -253.711 where: short stacking energy: -116.687 Base-Backbone interact. energy: 0.373 local terms energy: -116.688043 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -323.156540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.156540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.156540 (E_RNA) where: Base-Base interactions energy: -225.424 where: short stacking energy: -92.949 Base-Backbone interact. energy: -0.616 local terms energy: -97.117193 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -26.848 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: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -279.129963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.129963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.129963 (E_RNA) where: Base-Base interactions energy: -181.688 where: short stacking energy: -88.762 Base-Backbone interact. energy: -1.036 local terms energy: -96.405529 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -197.186467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.186467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.186467 (E_RNA) where: Base-Base interactions energy: -105.432 where: short stacking energy: -58.766 Base-Backbone interact. energy: -1.289 local terms energy: -90.465999 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -13.205 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -136.811945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.811945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.811945 (E_RNA) where: Base-Base interactions energy: -57.392 where: short stacking energy: -46.849 Base-Backbone interact. energy: -1.538 local terms energy: -77.881838 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -175.197490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.197490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.197490 (E_RNA) where: Base-Base interactions energy: -96.423 where: short stacking energy: -38.443 Base-Backbone interact. energy: 0.358 local terms energy: -79.132237 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -142.690758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.690758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.690758 (E_RNA) where: Base-Base interactions energy: -82.369 where: short stacking energy: -45.044 Base-Backbone interact. energy: -0.425 local terms energy: -59.896930 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: 5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -114.438129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.438129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.438129 (E_RNA) where: Base-Base interactions energy: -37.035 where: short stacking energy: -23.985 Base-Backbone interact. energy: -0.015 local terms energy: -77.388411 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: 2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -386.961177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.961177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.961177 (E_RNA) where: Base-Base interactions energy: -267.671 where: short stacking energy: -122.244 Base-Backbone interact. energy: -0.008 local terms energy: -119.282378 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -39.285 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -350.018179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.018179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.018179 (E_RNA) where: Base-Base interactions energy: -231.839 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.729 local terms energy: -117.449749 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -371.658623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.658623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.658623 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -112.235 Base-Backbone interact. energy: -0.004 local terms energy: -118.534417 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -311.512616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.512616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.512616 (E_RNA) where: Base-Base interactions energy: -203.866 where: short stacking energy: -76.894 Base-Backbone interact. energy: -0.753 local terms energy: -106.893822 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -292.815752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.815752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.815752 (E_RNA) where: Base-Base interactions energy: -199.745 where: short stacking energy: -87.876 Base-Backbone interact. energy: -0.488 local terms energy: -92.582307 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -206.021892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.021892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.021892 (E_RNA) where: Base-Base interactions energy: -128.487 where: short stacking energy: -58.595 Base-Backbone interact. energy: 1.239 local terms energy: -78.773484 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -145.350414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.350414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.350414 (E_RNA) where: Base-Base interactions energy: -67.282 where: short stacking energy: -44.327 Base-Backbone interact. energy: -0.623 local terms energy: -77.446022 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -113.580532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.580532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.580532 (E_RNA) where: Base-Base interactions energy: -51.759 where: short stacking energy: -37.789 Base-Backbone interact. energy: -0.402 local terms energy: -61.419600 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -2.295 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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -119.919088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.919088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.919088 (E_RNA) where: Base-Base interactions energy: -44.151 where: short stacking energy: -35.999 Base-Backbone interact. energy: -0.185 local terms energy: -75.583224 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -4.853 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: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -110.764112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.764112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.764112 (E_RNA) where: Base-Base interactions energy: -51.975 where: short stacking energy: -34.929 Base-Backbone interact. energy: -0.454 local terms energy: -58.335659 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -2.213 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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -387.386988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.386988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.386988 (E_RNA) where: Base-Base interactions energy: -264.512 where: short stacking energy: -119.502 Base-Backbone interact. energy: 0.478 local terms energy: -123.353542 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -33.800 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -381.699064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.699064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.699064 (E_RNA) where: Base-Base interactions energy: -251.131 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.084 local terms energy: -130.484359 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -36.240 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: 59 Temperature: 1.000000 Total energy: -339.592951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.592951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.592951 (E_RNA) where: Base-Base interactions energy: -229.601 where: short stacking energy: -90.661 Base-Backbone interact. energy: -2.297 local terms energy: -107.695143 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -304.065036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.065036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.065036 (E_RNA) where: Base-Base interactions energy: -184.439 where: short stacking energy: -93.894 Base-Backbone interact. energy: 0.409 local terms energy: -120.034462 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -309.026225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.026225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.026225 (E_RNA) where: Base-Base interactions energy: -210.863 where: short stacking energy: -80.798 Base-Backbone interact. energy: 0.063 local terms energy: -98.226536 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -214.129258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.129258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.129258 (E_RNA) where: Base-Base interactions energy: -119.322 where: short stacking energy: -77.628 Base-Backbone interact. energy: -0.113 local terms energy: -94.694811 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -21.619 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -137.321769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.321769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.321769 (E_RNA) where: Base-Base interactions energy: -55.633 where: short stacking energy: -53.799 Base-Backbone interact. energy: -0.619 local terms energy: -81.069776 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -129.321107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.321107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.321107 (E_RNA) where: Base-Base interactions energy: -55.444 where: short stacking energy: -54.656 Base-Backbone interact. energy: -0.492 local terms energy: -73.385423 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -11.892 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: 59 Temperature: 1.300000 Total energy: -118.612135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.612135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.612135 (E_RNA) where: Base-Base interactions energy: -44.145 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.377 local terms energy: -74.089988 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -17.689 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: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -103.390206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.390206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.390206 (E_RNA) where: Base-Base interactions energy: -36.065 where: short stacking energy: -21.880 Base-Backbone interact. energy: -0.129 local terms energy: -67.196326 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: 4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -398.980445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.980445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.980445 (E_RNA) where: Base-Base interactions energy: -271.343 where: short stacking energy: -128.785 Base-Backbone interact. energy: -0.306 local terms energy: -127.331365 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -394.067711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.067711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.067711 (E_RNA) where: Base-Base interactions energy: -263.587 where: short stacking energy: -120.785 Base-Backbone interact. energy: -0.001 local terms energy: -130.479702 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -309.064725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.064725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.064725 (E_RNA) where: Base-Base interactions energy: -199.693 where: short stacking energy: -88.716 Base-Backbone interact. energy: 0.101 local terms energy: -109.472834 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -329.818336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.818336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.818336 (E_RNA) where: Base-Base interactions energy: -228.817 where: short stacking energy: -96.007 Base-Backbone interact. energy: -1.712 local terms energy: -99.290258 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -313.038556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.038556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.038556 (E_RNA) where: Base-Base interactions energy: -214.371 where: short stacking energy: -88.247 Base-Backbone interact. energy: -0.354 local terms energy: -98.313373 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -24.688 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -204.004752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.004752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004752 (E_RNA) where: Base-Base interactions energy: -123.198 where: short stacking energy: -73.683 Base-Backbone interact. energy: 1.094 local terms energy: -81.900371 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -13.831 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -126.653977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.653977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.653977 (E_RNA) where: Base-Base interactions energy: -48.319 where: short stacking energy: -34.968 Base-Backbone interact. energy: -0.500 local terms energy: -77.834964 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -125.915472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.915472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.915472 (E_RNA) where: Base-Base interactions energy: -52.907 where: short stacking energy: -37.060 Base-Backbone interact. energy: -0.274 local terms energy: -72.734322 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -118.731698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.731698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.731698 (E_RNA) where: Base-Base interactions energy: -37.148 where: short stacking energy: -36.459 Base-Backbone interact. energy: 1.803 local terms energy: -83.386655 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -109.123230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.123230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.123230 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -38.135 Base-Backbone interact. energy: 0.336 local terms energy: -67.932930 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -393.703944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.703944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.703944 (E_RNA) where: Base-Base interactions energy: -267.918 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.057 local terms energy: -125.728885 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -38.492 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -386.226577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.226577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.226577 (E_RNA) where: Base-Base interactions energy: -265.218 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.041 local terms energy: -120.967317 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -33.222 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -320.399983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.399983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.399983 (E_RNA) where: Base-Base interactions energy: -207.448 where: short stacking energy: -91.034 Base-Backbone interact. energy: -0.367 local terms energy: -112.585006 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -328.451430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.451430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.451430 (E_RNA) where: Base-Base interactions energy: -234.178 where: short stacking energy: -97.176 Base-Backbone interact. energy: 1.370 local terms energy: -95.643448 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -324.252708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.252708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.252708 (E_RNA) where: Base-Base interactions energy: -215.588 where: short stacking energy: -90.941 Base-Backbone interact. energy: 0.535 local terms energy: -109.200323 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -28.847 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -185.438529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.438529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.438529 (E_RNA) where: Base-Base interactions energy: -103.361 where: short stacking energy: -58.822 Base-Backbone interact. energy: 6.921 local terms energy: -88.998688 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -14.312 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -132.794473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.794473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.794473 (E_RNA) where: Base-Base interactions energy: -48.197 where: short stacking energy: -43.727 Base-Backbone interact. energy: -1.001 local terms energy: -83.596971 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -16.429 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -123.218050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.218050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.218050 (E_RNA) where: Base-Base interactions energy: -47.882 where: short stacking energy: -33.744 Base-Backbone interact. energy: -0.699 local terms energy: -74.637316 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -129.338296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.338296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.338296 (E_RNA) where: Base-Base interactions energy: -56.965 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.491 local terms energy: -71.882097 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -118.901079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.901079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.901079 (E_RNA) where: Base-Base interactions energy: -43.767 where: short stacking energy: -42.227 Base-Backbone interact. energy: -0.493 local terms energy: -74.640750 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -395.354761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.354761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.354761 (E_RNA) where: Base-Base interactions energy: -263.524 where: short stacking energy: -118.574 Base-Backbone interact. energy: -0.003 local terms energy: -131.827658 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -395.315541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.315541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.315541 (E_RNA) where: Base-Base interactions energy: -266.007 where: short stacking energy: -119.161 Base-Backbone interact. energy: -1.731 local terms energy: -127.577552 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -346.696438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.696438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.696438 (E_RNA) where: Base-Base interactions energy: -241.077 where: short stacking energy: -95.968 Base-Backbone interact. energy: 0.195 local terms energy: -105.814347 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -320.361244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.361244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.361244 (E_RNA) where: Base-Base interactions energy: -209.333 where: short stacking energy: -99.936 Base-Backbone interact. energy: -0.227 local terms energy: -110.801684 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -302.273064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.273064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.273064 (E_RNA) where: Base-Base interactions energy: -201.140 where: short stacking energy: -76.952 Base-Backbone interact. energy: -1.441 local terms energy: -99.691939 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -21.168 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: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -212.890054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.890054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.890054 (E_RNA) where: Base-Base interactions energy: -111.121 where: short stacking energy: -57.548 Base-Backbone interact. energy: -0.537 local terms energy: -101.232483 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -17.845 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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -140.377633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.377633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.377633 (E_RNA) where: Base-Base interactions energy: -72.580 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.331 local terms energy: -67.466234 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -135.728101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.728101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.728101 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -38.614 Base-Backbone interact. energy: -0.206 local terms energy: -91.788912 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -13.940 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -111.368064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.368064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.368064 (E_RNA) where: Base-Base interactions energy: -49.624 where: short stacking energy: -45.677 Base-Backbone interact. energy: -0.462 local terms energy: -61.282223 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -14.684 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: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -108.333844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.333844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.333844 (E_RNA) where: Base-Base interactions energy: -31.321 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.423 local terms energy: -76.589747 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -395.741342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.741342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.741342 (E_RNA) where: Base-Base interactions energy: -269.734 where: short stacking energy: -124.604 Base-Backbone interact. energy: -0.078 local terms energy: -125.930224 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -385.001961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.001961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.001961 (E_RNA) where: Base-Base interactions energy: -257.904 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.669 local terms energy: -126.428820 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -37.903 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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -339.583892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.583892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.583892 (E_RNA) where: Base-Base interactions energy: -230.273 where: short stacking energy: -93.650 Base-Backbone interact. energy: -1.141 local terms energy: -108.170706 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -312.022627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.022627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.022627 (E_RNA) where: Base-Base interactions energy: -196.125 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.008 local terms energy: -115.889860 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -290.390437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.390437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.390437 (E_RNA) where: Base-Base interactions energy: -186.465 where: short stacking energy: -73.778 Base-Backbone interact. energy: -0.806 local terms energy: -103.118869 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -22.358 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: 63 Temperature: 1.150000 Total energy: -195.910305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.910305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.910305 (E_RNA) where: Base-Base interactions energy: -106.889 where: short stacking energy: -64.940 Base-Backbone interact. energy: -0.076 local terms energy: -88.944812 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -130.263245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.263245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.263245 (E_RNA) where: Base-Base interactions energy: -51.528 where: short stacking energy: -33.836 Base-Backbone interact. energy: -0.188 local terms energy: -78.547782 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -4.289 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -124.369900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.369900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.369900 (E_RNA) where: Base-Base interactions energy: -43.279 where: short stacking energy: -43.279 Base-Backbone interact. energy: -0.031 local terms energy: -81.060061 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -123.393814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.393814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.393814 (E_RNA) where: Base-Base interactions energy: -48.110 where: short stacking energy: -47.454 Base-Backbone interact. energy: -0.039 local terms energy: -75.244572 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -120.818491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.818491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.818491 (E_RNA) where: Base-Base interactions energy: -48.270 where: short stacking energy: -39.998 Base-Backbone interact. energy: -0.232 local terms energy: -72.317013 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -1.073 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -394.915817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.915817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.915817 (E_RNA) where: Base-Base interactions energy: -270.262 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.556 local terms energy: -124.098214 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -389.478442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.478442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.478442 (E_RNA) where: Base-Base interactions energy: -262.137 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.002 local terms energy: -127.339521 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -34.072 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: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -340.157150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.157150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.157150 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.533 local terms energy: -108.948829 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -27.884 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: 64 Temperature: 1.050000 Total energy: -280.120570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.120570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.120570 (E_RNA) where: Base-Base interactions energy: -177.393 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.861 local terms energy: -101.866567 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -223.344412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.344412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.344412 (E_RNA) where: Base-Base interactions energy: -131.549 where: short stacking energy: -76.960 Base-Backbone interact. energy: 0.895 local terms energy: -92.691037 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -296.806384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.806384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.806384 (E_RNA) where: Base-Base interactions energy: -185.365 where: short stacking energy: -92.196 Base-Backbone interact. energy: -0.034 local terms energy: -111.407203 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -114.712977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.712977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.712977 (E_RNA) where: Base-Base interactions energy: -48.979 where: short stacking energy: -39.491 Base-Backbone interact. energy: -0.574 local terms energy: -65.159742 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: 3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -128.252754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.252754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.252754 (E_RNA) where: Base-Base interactions energy: -58.928 where: short stacking energy: -36.763 Base-Backbone interact. energy: -0.068 local terms energy: -69.257152 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -0.589 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -107.041002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.041002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.041002 (E_RNA) where: Base-Base interactions energy: -39.457 where: short stacking energy: -25.880 Base-Backbone interact. energy: 0.316 local terms energy: -67.900053 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: 0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -100.390834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.390834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.390834 (E_RNA) where: Base-Base interactions energy: -26.049 where: short stacking energy: -22.397 Base-Backbone interact. energy: 1.844 local terms energy: -76.185398 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: 0.587 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: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -389.305843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.305843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.305843 (E_RNA) where: Base-Base interactions energy: -273.274 where: short stacking energy: -121.969 Base-Backbone interact. energy: 0.276 local terms energy: -116.307840 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -33.656 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: 65 Temperature: 0.950000 Total energy: -376.248579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.248579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.248579 (E_RNA) where: Base-Base interactions energy: -247.190 where: short stacking energy: -113.025 Base-Backbone interact. energy: -0.577 local terms energy: -128.480957 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -36.622 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: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -345.188060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.188060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.188060 (E_RNA) where: Base-Base interactions energy: -229.971 where: short stacking energy: -87.444 Base-Backbone interact. energy: 0.082 local terms energy: -115.298817 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -25.680 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: 65 Temperature: 1.050000 Total energy: -299.089386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.089386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.089386 (E_RNA) where: Base-Base interactions energy: -194.862 where: short stacking energy: -98.532 Base-Backbone interact. energy: -2.166 local terms energy: -102.061570 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -259.003808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.003808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.003808 (E_RNA) where: Base-Base interactions energy: -161.942 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.252 local terms energy: -96.809800 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -306.886327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.886327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.886327 (E_RNA) where: Base-Base interactions energy: -205.557 where: short stacking energy: -93.284 Base-Backbone interact. energy: -0.183 local terms energy: -101.146983 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -126.651726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.651726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.651726 (E_RNA) where: Base-Base interactions energy: -54.416 where: short stacking energy: -31.883 Base-Backbone interact. energy: -0.555 local terms energy: -71.681313 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: 2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -119.790119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.790119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.790119 (E_RNA) where: Base-Base interactions energy: -40.226 where: short stacking energy: -40.226 Base-Backbone interact. energy: -0.094 local terms energy: -79.470475 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -120.268079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.268079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.268079 (E_RNA) where: Base-Base interactions energy: -44.900 where: short stacking energy: -38.633 Base-Backbone interact. energy: -0.399 local terms energy: -74.969251 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -139.686841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.686841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.686841 (E_RNA) where: Base-Base interactions energy: -69.274 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.775 local terms energy: -69.637320 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -7.813 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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -392.595233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.595233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.595233 (E_RNA) where: Base-Base interactions energy: -266.830 where: short stacking energy: -116.176 Base-Backbone interact. energy: -0.000 local terms energy: -125.764571 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -395.214840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.214840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.214840 (E_RNA) where: Base-Base interactions energy: -264.334 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.208 local terms energy: -130.672448 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -340.618274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.618274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.618274 (E_RNA) where: Base-Base interactions energy: -235.459 where: short stacking energy: -92.764 Base-Backbone interact. energy: 0.166 local terms energy: -105.325632 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -24.103 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: 66 Temperature: 1.050000 Total energy: -301.624037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.624037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.624037 (E_RNA) where: Base-Base interactions energy: -197.293 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.030 local terms energy: -104.301179 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -318.880396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.880396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.880396 (E_RNA) where: Base-Base interactions energy: -211.966 where: short stacking energy: -88.557 Base-Backbone interact. energy: -0.691 local terms energy: -106.223519 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -246.101401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.101401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.101401 (E_RNA) where: Base-Base interactions energy: -150.510 where: short stacking energy: -61.292 Base-Backbone interact. energy: -0.324 local terms energy: -95.267111 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -20.343 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -135.458508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.458508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.458508 (E_RNA) where: Base-Base interactions energy: -50.714 where: short stacking energy: -38.279 Base-Backbone interact. energy: 0.521 local terms energy: -85.265622 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -3.334 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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -150.459045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.459045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.459045 (E_RNA) where: Base-Base interactions energy: -68.955 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.063 local terms energy: -81.441342 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -9.727 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: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -115.641846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.641846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.641846 (E_RNA) where: Base-Base interactions energy: -47.957 where: short stacking energy: -38.353 Base-Backbone interact. energy: 0.303 local terms energy: -67.987705 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -11.063 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: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -127.910845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.910845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.910845 (E_RNA) where: Base-Base interactions energy: -73.086 where: short stacking energy: -41.087 Base-Backbone interact. energy: -0.385 local terms energy: -54.439040 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: 0.165 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -388.924225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.924225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.924225 (E_RNA) where: Base-Base interactions energy: -254.978 where: short stacking energy: -105.662 Base-Backbone interact. energy: -0.902 local terms energy: -133.044304 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -391.670724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.670724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.670724 (E_RNA) where: Base-Base interactions energy: -269.761 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.238 local terms energy: -121.671425 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -345.533990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.533990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.533990 (E_RNA) where: Base-Base interactions energy: -232.712 where: short stacking energy: -87.953 Base-Backbone interact. energy: -0.719 local terms energy: -112.102387 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -307.825306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.825306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.825306 (E_RNA) where: Base-Base interactions energy: -203.721 where: short stacking energy: -91.235 Base-Backbone interact. energy: -0.738 local terms energy: -103.366146 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -26.443 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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -284.353391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.353391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.353391 (E_RNA) where: Base-Base interactions energy: -176.545 where: short stacking energy: -81.642 Base-Backbone interact. energy: -0.428 local terms energy: -107.380404 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -218.502650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.502650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.502650 (E_RNA) where: Base-Base interactions energy: -124.086 where: short stacking energy: -71.876 Base-Backbone interact. energy: 2.352 local terms energy: -96.769045 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -19.082 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -131.093281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.093281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.093281 (E_RNA) where: Base-Base interactions energy: -56.398 where: short stacking energy: -40.668 Base-Backbone interact. energy: -0.482 local terms energy: -74.213401 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -16.227 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -157.222384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.222384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.222384 (E_RNA) where: Base-Base interactions energy: -67.939 where: short stacking energy: -39.512 Base-Backbone interact. energy: 0.184 local terms energy: -89.467392 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -109.255495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.255495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.255495 (E_RNA) where: Base-Base interactions energy: -27.850 where: short stacking energy: -22.311 Base-Backbone interact. energy: -0.271 local terms energy: -81.134056 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -19.127 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: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -108.413660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.413660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.413660 (E_RNA) where: Base-Base interactions energy: -41.293 where: short stacking energy: -28.312 Base-Backbone interact. energy: -0.342 local terms energy: -66.779271 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -393.527288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.527288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.527288 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -119.894 Base-Backbone interact. energy: -0.823 local terms energy: -129.482038 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -390.223811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.223811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.223811 (E_RNA) where: Base-Base interactions energy: -263.704 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.592 local terms energy: -125.927774 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -35.183 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -328.399889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.399889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.399889 (E_RNA) where: Base-Base interactions energy: -218.805 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.166 local terms energy: -109.428291 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -324.017017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.017017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.017017 (E_RNA) where: Base-Base interactions energy: -216.254 where: short stacking energy: -91.335 Base-Backbone interact. energy: 0.256 local terms energy: -108.018596 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -299.668942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.668942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.668942 (E_RNA) where: Base-Base interactions energy: -192.908 where: short stacking energy: -94.526 Base-Backbone interact. energy: -0.506 local terms energy: -106.254736 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -24.312 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -210.648031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.648031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.648031 (E_RNA) where: Base-Base interactions energy: -115.860 where: short stacking energy: -60.169 Base-Backbone interact. energy: -0.170 local terms energy: -94.618016 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -149.525238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.525238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.525238 (E_RNA) where: Base-Base interactions energy: -78.729 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.399 local terms energy: -70.396846 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -9.927 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -149.137069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.137069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.137069 (E_RNA) where: Base-Base interactions energy: -101.905 where: short stacking energy: -47.519 Base-Backbone interact. energy: 2.810 local terms energy: -50.041698 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -12.765 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -117.187784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.187784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.187784 (E_RNA) where: Base-Base interactions energy: -50.908 where: short stacking energy: -29.270 Base-Backbone interact. energy: 0.260 local terms energy: -66.539197 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: 2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -120.442958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.442958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.442958 (E_RNA) where: Base-Base interactions energy: -52.941 where: short stacking energy: -39.562 Base-Backbone interact. energy: 1.859 local terms energy: -69.361724 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -389.875006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.875006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.875006 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -114.279 Base-Backbone interact. energy: -0.122 local terms energy: -125.861941 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -379.912481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.912481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.912481 (E_RNA) where: Base-Base interactions energy: -255.868 where: short stacking energy: -119.844 Base-Backbone interact. energy: -0.028 local terms energy: -124.016348 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -336.974145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.974145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.974145 (E_RNA) where: Base-Base interactions energy: -225.159 where: short stacking energy: -107.261 Base-Backbone interact. energy: -0.224 local terms energy: -111.591397 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -315.738680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.738680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.738680 (E_RNA) where: Base-Base interactions energy: -223.540 where: short stacking energy: -83.225 Base-Backbone interact. energy: 1.882 local terms energy: -94.080718 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -285.766119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.766119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.766119 (E_RNA) where: Base-Base interactions energy: -182.520 where: short stacking energy: -95.359 Base-Backbone interact. energy: -0.313 local terms energy: -102.933104 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -137.095880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.095880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.095880 (E_RNA) where: Base-Base interactions energy: -52.834 where: short stacking energy: -28.784 Base-Backbone interact. energy: -0.179 local terms energy: -84.083387 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -12.877 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -193.126261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.126261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.126261 (E_RNA) where: Base-Base interactions energy: -109.974 where: short stacking energy: -47.443 Base-Backbone interact. energy: -0.134 local terms energy: -83.018717 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -119.038077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.038077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.038077 (E_RNA) where: Base-Base interactions energy: -55.065 where: short stacking energy: -26.539 Base-Backbone interact. energy: -0.178 local terms energy: -63.795479 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: 10.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -112.501580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.501580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.501580 (E_RNA) where: Base-Base interactions energy: -39.373 where: short stacking energy: -32.157 Base-Backbone interact. energy: 1.896 local terms energy: -75.025021 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -115.784577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.784577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.784577 (E_RNA) where: Base-Base interactions energy: -40.928 where: short stacking energy: -31.302 Base-Backbone interact. energy: 2.865 local terms energy: -77.721438 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -11.560 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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -393.515716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.515716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.515716 (E_RNA) where: Base-Base interactions energy: -271.920 where: short stacking energy: -126.152 Base-Backbone interact. energy: -0.026 local terms energy: -121.569590 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -386.369236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.369236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.369236 (E_RNA) where: Base-Base interactions energy: -265.597 where: short stacking energy: -111.800 Base-Backbone interact. energy: -0.010 local terms energy: -120.762334 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -33.092 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: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -344.494229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.494229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.494229 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.862 local terms energy: -114.031964 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -29.297 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -321.225031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.225031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.225031 (E_RNA) where: Base-Base interactions energy: -227.957 where: short stacking energy: -96.223 Base-Backbone interact. energy: -0.472 local terms energy: -92.795478 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -16.091 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -292.247869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.247869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.247869 (E_RNA) where: Base-Base interactions energy: -194.174 where: short stacking energy: -83.319 Base-Backbone interact. energy: -0.701 local terms energy: -97.372684 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -136.352370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.352370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.352370 (E_RNA) where: Base-Base interactions energy: -54.779 where: short stacking energy: -54.169 Base-Backbone interact. energy: -0.922 local terms energy: -80.650976 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -10.060 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: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -192.966392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.966392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.966392 (E_RNA) where: Base-Base interactions energy: -98.178 where: short stacking energy: -63.375 Base-Backbone interact. energy: -0.496 local terms energy: -94.292346 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -13.364 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: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -124.191012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.191012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.191012 (E_RNA) where: Base-Base interactions energy: -46.793 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.575 local terms energy: -76.822918 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -122.621572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.621572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.621572 (E_RNA) where: Base-Base interactions energy: -44.338 where: short stacking energy: -32.981 Base-Backbone interact. energy: 0.420 local terms energy: -78.703881 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -14.172 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: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -103.935261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.935261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.935261 (E_RNA) where: Base-Base interactions energy: -32.644 where: short stacking energy: -32.272 Base-Backbone interact. energy: -0.227 local terms energy: -71.064105 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -393.388402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.388402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.388402 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.311 local terms energy: -119.743406 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -387.015043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.015043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015043 (E_RNA) where: Base-Base interactions energy: -264.357 where: short stacking energy: -118.812 Base-Backbone interact. energy: -1.440 local terms energy: -121.217549 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -340.332365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.332365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.332365 (E_RNA) where: Base-Base interactions energy: -233.184 where: short stacking energy: -96.761 Base-Backbone interact. energy: -0.730 local terms energy: -106.418270 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -327.162014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.162014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.162014 (E_RNA) where: Base-Base interactions energy: -225.150 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.067 local terms energy: -101.945272 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -287.316223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.316223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.316223 (E_RNA) where: Base-Base interactions energy: -189.218 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.302 local terms energy: -97.796321 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -206.921916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.921916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.921916 (E_RNA) where: Base-Base interactions energy: -109.360 where: short stacking energy: -61.314 Base-Backbone interact. energy: 0.294 local terms energy: -97.855631 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -8.157 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -174.703304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.703304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.703304 (E_RNA) where: Base-Base interactions energy: -83.770 where: short stacking energy: -48.865 Base-Backbone interact. energy: -0.175 local terms energy: -90.758764 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -6.640 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -129.789578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.789578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.789578 (E_RNA) where: Base-Base interactions energy: -56.770 where: short stacking energy: -34.508 Base-Backbone interact. energy: -0.318 local terms energy: -72.701918 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -9.739 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: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -124.230512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.230512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.230512 (E_RNA) where: Base-Base interactions energy: -56.755 where: short stacking energy: -44.780 Base-Backbone interact. energy: -0.375 local terms energy: -67.100403 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -6.661 flat angles P-C4'-P energy: -17.102 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: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -116.818882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.818882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.818882 (E_RNA) where: Base-Base interactions energy: -48.143 where: short stacking energy: -47.260 Base-Backbone interact. energy: 0.014 local terms energy: -68.689711 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -5.732 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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -391.381270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.381270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.381270 (E_RNA) where: Base-Base interactions energy: -266.918 where: short stacking energy: -116.078 Base-Backbone interact. energy: -0.012 local terms energy: -124.450932 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -379.507167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.507167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.507167 (E_RNA) where: Base-Base interactions energy: -265.537 where: short stacking energy: -117.063 Base-Backbone interact. energy: 0.544 local terms energy: -114.514893 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -33.561 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -339.892008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.892008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.892008 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -99.641 Base-Backbone interact. energy: -2.304 local terms energy: -106.340746 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -333.316059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.316059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.316059 (E_RNA) where: Base-Base interactions energy: -221.137 where: short stacking energy: -100.444 Base-Backbone interact. energy: -0.000 local terms energy: -112.178233 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -276.501804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.501804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.501804 (E_RNA) where: Base-Base interactions energy: -176.372 where: short stacking energy: -85.664 Base-Backbone interact. energy: -0.423 local terms energy: -99.706271 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -218.619901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.619901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.619901 (E_RNA) where: Base-Base interactions energy: -131.992 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.409 local terms energy: -86.218589 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -167.934544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.934544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.934544 (E_RNA) where: Base-Base interactions energy: -86.142 where: short stacking energy: -49.711 Base-Backbone interact. energy: -0.520 local terms energy: -81.272249 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -129.062919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.062919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.062919 (E_RNA) where: Base-Base interactions energy: -65.802 where: short stacking energy: -52.018 Base-Backbone interact. energy: 1.222 local terms energy: -64.482851 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -122.426581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.426581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.426581 (E_RNA) where: Base-Base interactions energy: -56.480 where: short stacking energy: -24.292 Base-Backbone interact. energy: -1.277 local terms energy: -64.670075 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -101.077652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.077652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.077652 (E_RNA) where: Base-Base interactions energy: -36.279 where: short stacking energy: -25.014 Base-Backbone interact. energy: -1.974 local terms energy: -62.824991 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: 7.456 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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -386.011942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.011942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.011942 (E_RNA) where: Base-Base interactions energy: -262.401 where: short stacking energy: -114.658 Base-Backbone interact. energy: 1.002 local terms energy: -124.612919 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -392.960029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.960029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.960029 (E_RNA) where: Base-Base interactions energy: -268.931 where: short stacking energy: -121.708 Base-Backbone interact. energy: -0.000 local terms energy: -124.028973 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -35.681 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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -329.543023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.543023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.543023 (E_RNA) where: Base-Base interactions energy: -217.254 where: short stacking energy: -89.995 Base-Backbone interact. energy: -0.817 local terms energy: -111.472517 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -336.491065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.491065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.491065 (E_RNA) where: Base-Base interactions energy: -228.313 where: short stacking energy: -103.086 Base-Backbone interact. energy: -0.021 local terms energy: -108.157388 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -274.063629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.063629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.063629 (E_RNA) where: Base-Base interactions energy: -176.484 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.361 local terms energy: -97.219221 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -209.740212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.740212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.740212 (E_RNA) where: Base-Base interactions energy: -119.156 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.206 local terms energy: -90.377768 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -203.523710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.523710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.523710 (E_RNA) where: Base-Base interactions energy: -118.420 where: short stacking energy: -63.793 Base-Backbone interact. energy: -0.017 local terms energy: -85.086211 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -13.627 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -139.672021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.672021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.672021 (E_RNA) where: Base-Base interactions energy: -59.924 where: short stacking energy: -58.579 Base-Backbone interact. energy: 0.141 local terms energy: -79.889422 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -113.731741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.731741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.731741 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -33.199 Base-Backbone interact. energy: -0.243 local terms energy: -74.767849 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -17.812 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: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -123.802586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.802586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.802586 (E_RNA) where: Base-Base interactions energy: -59.764 where: short stacking energy: -36.982 Base-Backbone interact. energy: -0.021 local terms energy: -64.018003 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -384.589348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.589348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.589348 (E_RNA) where: Base-Base interactions energy: -262.005 where: short stacking energy: -116.043 Base-Backbone interact. energy: 0.455 local terms energy: -123.038860 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -35.314 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -380.545202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.545202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.545202 (E_RNA) where: Base-Base interactions energy: -258.889 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.350 local terms energy: -121.306456 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -34.713 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -344.938798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.938798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.938798 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -95.803 Base-Backbone interact. energy: -0.053 local terms energy: -117.464508 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -32.954 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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -327.353569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.353569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.353569 (E_RNA) where: Base-Base interactions energy: -236.173 where: short stacking energy: -73.485 Base-Backbone interact. energy: -0.856 local terms energy: -90.325416 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -283.429647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.429647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.429647 (E_RNA) where: Base-Base interactions energy: -174.743 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.001 local terms energy: -108.685894 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -28.496 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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -186.945561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.945561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.945561 (E_RNA) where: Base-Base interactions energy: -107.871 where: short stacking energy: -56.898 Base-Backbone interact. energy: 0.579 local terms energy: -79.653569 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -10.944 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -135.726421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.726421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.726421 (E_RNA) where: Base-Base interactions energy: -48.838 where: short stacking energy: -43.890 Base-Backbone interact. energy: -1.423 local terms energy: -85.465253 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -6.565 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -189.684053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.684053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.684053 (E_RNA) where: Base-Base interactions energy: -111.374 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.240 local terms energy: -78.070166 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -8.001 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: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -117.417273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.417273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.417273 (E_RNA) where: Base-Base interactions energy: -34.093 where: short stacking energy: -34.093 Base-Backbone interact. energy: -0.611 local terms energy: -82.714170 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -109.946353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.946353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.946353 (E_RNA) where: Base-Base interactions energy: -43.463 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.266 local terms energy: -66.217719 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -6.197 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -384.061437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.061437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.061437 (E_RNA) where: Base-Base interactions energy: -262.566 where: short stacking energy: -118.451 Base-Backbone interact. energy: -0.126 local terms energy: -121.369447 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -376.287291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.287291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.287291 (E_RNA) where: Base-Base interactions energy: -257.001 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.002 local terms energy: -119.283917 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -348.066276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.066276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.066276 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -95.522 Base-Backbone interact. energy: -0.863 local terms energy: -124.583059 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -30.766 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -317.099194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.099194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.099194 (E_RNA) where: Base-Base interactions energy: -217.350 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.664 local terms energy: -99.085138 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.751 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: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -277.083437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.083437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.083437 (E_RNA) where: Base-Base interactions energy: -185.461 where: short stacking energy: -79.844 Base-Backbone interact. energy: -0.063 local terms energy: -91.559825 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -141.389730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.389730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.389730 (E_RNA) where: Base-Base interactions energy: -69.436 where: short stacking energy: -44.003 Base-Backbone interact. energy: 0.845 local terms energy: -72.798001 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: 0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -199.885870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.885870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.885870 (E_RNA) where: Base-Base interactions energy: -102.032 where: short stacking energy: -55.859 Base-Backbone interact. energy: 0.055 local terms energy: -97.909046 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -239.442091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.442091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.442091 (E_RNA) where: Base-Base interactions energy: -149.528 where: short stacking energy: -79.287 Base-Backbone interact. energy: 2.221 local terms energy: -92.135103 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -19.133 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -131.994212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.994212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.994212 (E_RNA) where: Base-Base interactions energy: -71.074 where: short stacking energy: -42.926 Base-Backbone interact. energy: -1.611 local terms energy: -59.308634 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -4.987 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -112.846861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.846861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.846861 (E_RNA) where: Base-Base interactions energy: -42.370 where: short stacking energy: -24.751 Base-Backbone interact. energy: -1.403 local terms energy: -69.073897 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: 7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -391.353277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.353277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.353277 (E_RNA) where: Base-Base interactions energy: -265.869 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.026 local terms energy: -125.458801 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -377.382036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.382036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.382036 (E_RNA) where: Base-Base interactions energy: -245.887 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.254 local terms energy: -131.240997 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -36.372 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -346.368077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.368077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.368077 (E_RNA) where: Base-Base interactions energy: -230.669 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.353 local terms energy: -115.346224 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -333.886309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.886309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.886309 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.969 local terms energy: -97.001414 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -283.443780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.443780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.443780 (E_RNA) where: Base-Base interactions energy: -185.784 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.102 local terms energy: -97.558368 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -25.999 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -137.448733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.448733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.448733 (E_RNA) where: Base-Base interactions energy: -59.910 where: short stacking energy: -58.274 Base-Backbone interact. energy: -0.064 local terms energy: -77.475510 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -6.461 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -253.313505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.313505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.313505 (E_RNA) where: Base-Base interactions energy: -156.037 where: short stacking energy: -73.868 Base-Backbone interact. energy: -1.637 local terms energy: -95.639155 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -201.279320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.279320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.279320 (E_RNA) where: Base-Base interactions energy: -120.945 where: short stacking energy: -67.149 Base-Backbone interact. energy: 0.159 local terms energy: -80.493675 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.084 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -114.846853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.846853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.846853 (E_RNA) where: Base-Base interactions energy: -36.022 where: short stacking energy: -28.178 Base-Backbone interact. energy: -0.117 local terms energy: -78.708540 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -101.832877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.832877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.832877 (E_RNA) where: Base-Base interactions energy: -24.922 where: short stacking energy: -19.909 Base-Backbone interact. energy: -0.085 local terms energy: -76.825235 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: 0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -391.382102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.382102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.382102 (E_RNA) where: Base-Base interactions energy: -266.836 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.870 local terms energy: -123.675870 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -37.145 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -386.318188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.318188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.318188 (E_RNA) where: Base-Base interactions energy: -276.191 where: short stacking energy: -123.947 Base-Backbone interact. energy: -0.771 local terms energy: -109.356547 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -347.551528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.551528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.551528 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -97.112 Base-Backbone interact. energy: 1.166 local terms energy: -110.194535 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -26.164 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -300.059946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.059946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.059946 (E_RNA) where: Base-Base interactions energy: -202.689 where: short stacking energy: -77.568 Base-Backbone interact. energy: -2.183 local terms energy: -95.188788 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -20.443 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -272.554589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.554589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.554589 (E_RNA) where: Base-Base interactions energy: -175.423 where: short stacking energy: -76.837 Base-Backbone interact. energy: -0.103 local terms energy: -97.028224 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -269.297184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.297184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.297184 (E_RNA) where: Base-Base interactions energy: -178.294 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.311 local terms energy: -90.691783 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -13.425 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -132.490257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.490257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.490257 (E_RNA) where: Base-Base interactions energy: -52.886 where: short stacking energy: -35.646 Base-Backbone interact. energy: -0.163 local terms energy: -79.441690 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -15.482 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -161.177562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.177562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.177562 (E_RNA) where: Base-Base interactions energy: -102.152 where: short stacking energy: -36.687 Base-Backbone interact. energy: -0.369 local terms energy: -58.656583 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -6.282 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: 3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -109.578228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.578228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.578228 (E_RNA) where: Base-Base interactions energy: -44.348 where: short stacking energy: -31.700 Base-Backbone interact. energy: -0.370 local terms energy: -64.860353 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -101.794292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.794292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.794292 (E_RNA) where: Base-Base interactions energy: -31.779 where: short stacking energy: -30.526 Base-Backbone interact. energy: 1.272 local terms energy: -71.287192 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -389.629702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.629702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.629702 (E_RNA) where: Base-Base interactions energy: -274.799 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.031 local terms energy: -114.800008 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -36.045 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: 78 Temperature: 0.950000 Total energy: -381.328455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.328455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.328455 (E_RNA) where: Base-Base interactions energy: -261.531 where: short stacking energy: -120.429 Base-Backbone interact. energy: -0.077 local terms energy: -119.720204 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -37.206 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -356.434600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.434600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.434600 (E_RNA) where: Base-Base interactions energy: -244.852 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.124 local terms energy: -111.458864 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -23.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -317.428778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.428778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.428778 (E_RNA) where: Base-Base interactions energy: -206.329 where: short stacking energy: -81.640 Base-Backbone interact. energy: -1.101 local terms energy: -109.998313 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -297.238132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.238132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.238132 (E_RNA) where: Base-Base interactions energy: -183.441 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.082 local terms energy: -113.715214 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -271.849337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.849337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.849337 (E_RNA) where: Base-Base interactions energy: -162.874 where: short stacking energy: -76.139 Base-Backbone interact. energy: -0.319 local terms energy: -108.656516 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -129.566094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.566094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.566094 (E_RNA) where: Base-Base interactions energy: -48.486 where: short stacking energy: -47.433 Base-Backbone interact. energy: -0.083 local terms energy: -80.997175 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -16.169 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -148.361171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.361171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.361171 (E_RNA) where: Base-Base interactions energy: -64.805 where: short stacking energy: -51.472 Base-Backbone interact. energy: -0.138 local terms energy: -83.417716 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -8.937 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -113.718753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.718753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.718753 (E_RNA) where: Base-Base interactions energy: -40.080 where: short stacking energy: -40.080 Base-Backbone interact. energy: -0.387 local terms energy: -73.251606 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -107.179782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.179782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.179782 (E_RNA) where: Base-Base interactions energy: -40.024 where: short stacking energy: -39.102 Base-Backbone interact. energy: -0.418 local terms energy: -66.738166 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -9.469 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -394.828964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.828964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.828964 (E_RNA) where: Base-Base interactions energy: -262.979 where: short stacking energy: -121.803 Base-Backbone interact. energy: -0.421 local terms energy: -131.429543 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -383.708808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.708808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.708808 (E_RNA) where: Base-Base interactions energy: -256.433 where: short stacking energy: -116.324 Base-Backbone interact. energy: -1.010 local terms energy: -126.265518 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -345.173160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.173160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.173160 (E_RNA) where: Base-Base interactions energy: -239.933 where: short stacking energy: -100.306 Base-Backbone interact. energy: -0.068 local terms energy: -105.172741 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -28.122 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: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -301.266005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.266005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.266005 (E_RNA) where: Base-Base interactions energy: -193.369 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.543 local terms energy: -107.354165 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -26.393 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -300.107177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.107177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.107177 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -89.853 Base-Backbone interact. energy: -0.406 local terms energy: -88.184436 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -259.025005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.025005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.025005 (E_RNA) where: Base-Base interactions energy: -156.068 where: short stacking energy: -79.567 Base-Backbone interact. energy: -0.684 local terms energy: -102.272722 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -115.862875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.862875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.862875 (E_RNA) where: Base-Base interactions energy: -48.456 where: short stacking energy: -37.292 Base-Backbone interact. energy: 0.206 local terms energy: -67.612953 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -12.678 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: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -115.938705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.938705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.938705 (E_RNA) where: Base-Base interactions energy: -46.404 where: short stacking energy: -38.743 Base-Backbone interact. energy: -0.109 local terms energy: -69.425859 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -108.740513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.740513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.740513 (E_RNA) where: Base-Base interactions energy: -39.479 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.186 local terms energy: -69.075818 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -108.930225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.930225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.930225 (E_RNA) where: Base-Base interactions energy: -37.498 where: short stacking energy: -29.067 Base-Backbone interact. energy: -0.087 local terms energy: -71.345538 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -397.680489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.680489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.680489 (E_RNA) where: Base-Base interactions energy: -268.997 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.020 local terms energy: -128.663693 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -379.797092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.797092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.797092 (E_RNA) where: Base-Base interactions energy: -256.279 where: short stacking energy: -114.114 Base-Backbone interact. energy: -0.091 local terms energy: -123.427500 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -349.504243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.504243 (E_RNA) where: Base-Base interactions energy: -239.224 where: short stacking energy: -94.274 Base-Backbone interact. energy: -0.165 local terms energy: -110.115060 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -287.208086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.208086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.208086 (E_RNA) where: Base-Base interactions energy: -179.737 where: short stacking energy: -71.952 Base-Backbone interact. energy: -0.047 local terms energy: -107.424496 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -313.379471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.379471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.379471 (E_RNA) where: Base-Base interactions energy: -205.336 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.229 local terms energy: -107.814679 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -260.525558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.525558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.525558 (E_RNA) where: Base-Base interactions energy: -160.255 where: short stacking energy: -78.245 Base-Backbone interact. energy: -0.858 local terms energy: -99.412240 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -149.447967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.447967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.447967 (E_RNA) where: Base-Base interactions energy: -68.971 where: short stacking energy: -42.737 Base-Backbone interact. energy: -1.022 local terms energy: -79.455156 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -121.298646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.298646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.298646 (E_RNA) where: Base-Base interactions energy: -51.251 where: short stacking energy: -44.003 Base-Backbone interact. energy: 2.004 local terms energy: -72.052537 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -8.423 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -130.518264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.518264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.518264 (E_RNA) where: Base-Base interactions energy: -54.742 where: short stacking energy: -47.045 Base-Backbone interact. energy: -0.808 local terms energy: -74.969015 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: 0.326 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -111.249855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.249855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.249855 (E_RNA) where: Base-Base interactions energy: -48.225 where: short stacking energy: -45.303 Base-Backbone interact. energy: -0.208 local terms energy: -62.816414 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -390.333498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.333498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.333498 (E_RNA) where: Base-Base interactions energy: -270.317 where: short stacking energy: -121.716 Base-Backbone interact. energy: -0.569 local terms energy: -119.447363 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -387.695639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.695639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.695639 (E_RNA) where: Base-Base interactions energy: -267.861 where: short stacking energy: -123.140 Base-Backbone interact. energy: -0.062 local terms energy: -119.773031 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -348.488963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.488963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.488963 (E_RNA) where: Base-Base interactions energy: -240.454 where: short stacking energy: -104.919 Base-Backbone interact. energy: 0.287 local terms energy: -108.321304 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -331.740757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.740757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.740757 (E_RNA) where: Base-Base interactions energy: -225.217 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.985 local terms energy: -105.538774 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -275.665486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.665486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.665486 (E_RNA) where: Base-Base interactions energy: -166.528 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.087 local terms energy: -109.050412 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -287.555196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.555196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.555196 (E_RNA) where: Base-Base interactions energy: -188.372 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.008 local terms energy: -99.175589 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -138.911314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.911314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.911314 (E_RNA) where: Base-Base interactions energy: -62.369 where: short stacking energy: -39.266 Base-Backbone interact. energy: -0.190 local terms energy: -76.351447 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -164.821662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.821662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.821662 (E_RNA) where: Base-Base interactions energy: -79.859 where: short stacking energy: -42.171 Base-Backbone interact. energy: -0.164 local terms energy: -84.798166 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -117.948759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.948759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.948759 (E_RNA) where: Base-Base interactions energy: -36.324 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.266 local terms energy: -81.358495 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -106.775164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.775164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.775164 (E_RNA) where: Base-Base interactions energy: -40.162 where: short stacking energy: -35.726 Base-Backbone interact. energy: -0.388 local terms energy: -66.225600 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -9.178 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -388.573259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.573259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.573259 (E_RNA) where: Base-Base interactions energy: -265.071 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.003 local terms energy: -123.499784 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -34.585 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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -370.524205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.524205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.524205 (E_RNA) where: Base-Base interactions energy: -256.818 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.003 local terms energy: -113.703157 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -340.626832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.626832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.626832 (E_RNA) where: Base-Base interactions energy: -231.956 where: short stacking energy: -100.021 Base-Backbone interact. energy: -0.404 local terms energy: -108.266865 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -346.097122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.097122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.097122 (E_RNA) where: Base-Base interactions energy: -230.692 where: short stacking energy: -102.478 Base-Backbone interact. energy: -0.617 local terms energy: -114.787557 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -32.315 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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -282.488184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.488184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.488184 (E_RNA) where: Base-Base interactions energy: -175.756 where: short stacking energy: -78.942 Base-Backbone interact. energy: -0.041 local terms energy: -106.690550 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -290.175609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.175609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.175609 (E_RNA) where: Base-Base interactions energy: -182.873 where: short stacking energy: -83.037 Base-Backbone interact. energy: 2.225 local terms energy: -109.526987 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -29.687 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -194.614949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.614949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.614949 (E_RNA) where: Base-Base interactions energy: -108.104 where: short stacking energy: -62.770 Base-Backbone interact. energy: -0.321 local terms energy: -86.189369 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -12.945 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: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -124.295926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.295926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.295926 (E_RNA) where: Base-Base interactions energy: -57.311 where: short stacking energy: -45.225 Base-Backbone interact. energy: 0.793 local terms energy: -67.777694 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -120.231224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.231224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.231224 (E_RNA) where: Base-Base interactions energy: -48.987 where: short stacking energy: -40.090 Base-Backbone interact. energy: -0.875 local terms energy: -70.369215 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -0.967 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: 82 Temperature: 1.350000 Total energy: -109.703862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.703862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.703862 (E_RNA) where: Base-Base interactions energy: -28.582 where: short stacking energy: -28.255 Base-Backbone interact. energy: -0.165 local terms energy: -80.957254 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -6.645 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: 83 Temperature: 0.900000 Total energy: -390.889851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.889851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.889851 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.124 local terms energy: -116.864226 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -382.883224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.883224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.883224 (E_RNA) where: Base-Base interactions energy: -253.281 where: short stacking energy: -117.328 Base-Backbone interact. energy: -0.005 local terms energy: -129.597318 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -38.616 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -347.696585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.696585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.696585 (E_RNA) where: Base-Base interactions energy: -232.480 where: short stacking energy: -96.504 Base-Backbone interact. energy: -0.708 local terms energy: -114.508398 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -338.415566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.415566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.415566 (E_RNA) where: Base-Base interactions energy: -232.820 where: short stacking energy: -102.769 Base-Backbone interact. energy: 0.149 local terms energy: -105.745101 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -283.227012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.227012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.227012 (E_RNA) where: Base-Base interactions energy: -178.409 where: short stacking energy: -87.578 Base-Backbone interact. energy: -0.624 local terms energy: -104.194113 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -25.242 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -290.849912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.849912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.849912 (E_RNA) where: Base-Base interactions energy: -187.019 where: short stacking energy: -86.192 Base-Backbone interact. energy: 2.400 local terms energy: -106.231108 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -199.906833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.906833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.906833 (E_RNA) where: Base-Base interactions energy: -108.422 where: short stacking energy: -64.415 Base-Backbone interact. energy: -0.083 local terms energy: -91.401765 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -112.040971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.040971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.040971 (E_RNA) where: Base-Base interactions energy: -47.956 where: short stacking energy: -26.423 Base-Backbone interact. energy: -0.030 local terms energy: -64.055141 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: 7.067 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -113.874874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.874874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.874874 (E_RNA) where: Base-Base interactions energy: -40.115 where: short stacking energy: -38.508 Base-Backbone interact. energy: 0.309 local terms energy: -74.068464 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -118.480313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.480313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.480313 (E_RNA) where: Base-Base interactions energy: -45.199 where: short stacking energy: -27.895 Base-Backbone interact. energy: 0.329 local terms energy: -73.609997 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -390.843932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.843932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.843932 (E_RNA) where: Base-Base interactions energy: -266.904 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.715 local terms energy: -123.225031 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -36.562 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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -383.274469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.274469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.274469 (E_RNA) where: Base-Base interactions energy: -263.036 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.135 local terms energy: -120.103386 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -34.072 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: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -355.158480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.158480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.158480 (E_RNA) where: Base-Base interactions energy: -234.638 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.179 local terms energy: -120.341974 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -31.588 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -345.818585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.818585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.818585 (E_RNA) where: Base-Base interactions energy: -227.728 where: short stacking energy: -100.609 Base-Backbone interact. energy: -0.102 local terms energy: -117.988361 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -291.422163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.422163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.422163 (E_RNA) where: Base-Base interactions energy: -190.252 where: short stacking energy: -80.821 Base-Backbone interact. energy: 0.425 local terms energy: -101.595432 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -273.847579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.847579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.847579 (E_RNA) where: Base-Base interactions energy: -173.328 where: short stacking energy: -82.790 Base-Backbone interact. energy: -0.351 local terms energy: -100.168157 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -22.990 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: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -130.124452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.124452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.124452 (E_RNA) where: Base-Base interactions energy: -47.298 where: short stacking energy: -42.464 Base-Backbone interact. energy: -0.310 local terms energy: -82.516365 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -15.624 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -121.486234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.486234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.486234 (E_RNA) where: Base-Base interactions energy: -42.107 where: short stacking energy: -33.869 Base-Backbone interact. energy: -0.805 local terms energy: -78.574700 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -122.188851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.188851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.188851 (E_RNA) where: Base-Base interactions energy: -42.959 where: short stacking energy: -25.606 Base-Backbone interact. energy: -0.950 local terms energy: -78.280082 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -115.971196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.971196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.971196 (E_RNA) where: Base-Base interactions energy: -45.106 where: short stacking energy: -40.541 Base-Backbone interact. energy: -0.706 local terms energy: -70.159330 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: 0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -396.556755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.556755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.556755 (E_RNA) where: Base-Base interactions energy: -266.037 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.100 local terms energy: -130.419754 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -390.610789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.610789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.610789 (E_RNA) where: Base-Base interactions energy: -266.076 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.015 local terms energy: -124.519942 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -339.615670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.615670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.615670 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -85.040 Base-Backbone interact. energy: -0.303 local terms energy: -119.529597 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -328.247693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.247693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.247693 (E_RNA) where: Base-Base interactions energy: -233.074 where: short stacking energy: -95.738 Base-Backbone interact. energy: -0.045 local terms energy: -95.128542 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -27.746 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: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -303.004757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.004757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.004757 (E_RNA) where: Base-Base interactions energy: -191.082 where: short stacking energy: -97.487 Base-Backbone interact. energy: -0.102 local terms energy: -111.820380 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -276.709097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.709097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.709097 (E_RNA) where: Base-Base interactions energy: -173.592 where: short stacking energy: -81.269 Base-Backbone interact. energy: 0.290 local terms energy: -103.406300 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -135.240259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.240259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.240259 (E_RNA) where: Base-Base interactions energy: -59.401 where: short stacking energy: -44.996 Base-Backbone interact. energy: 0.002 local terms energy: -75.841335 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -116.320205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.320205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.320205 (E_RNA) where: Base-Base interactions energy: -44.182 where: short stacking energy: -24.089 Base-Backbone interact. energy: -0.802 local terms energy: -71.336070 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: 4.377 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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -108.942089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.942089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.942089 (E_RNA) where: Base-Base interactions energy: -36.521 where: short stacking energy: -30.522 Base-Backbone interact. energy: 2.196 local terms energy: -74.616930 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: 1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -113.073684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.073684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.073684 (E_RNA) where: Base-Base interactions energy: -53.928 where: short stacking energy: -30.862 Base-Backbone interact. energy: -0.576 local terms energy: -58.569930 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -14.755 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -391.452984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.452984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.452984 (E_RNA) where: Base-Base interactions energy: -262.880 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.065 local terms energy: -128.507833 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -386.546518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.546518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.546518 (E_RNA) where: Base-Base interactions energy: -266.806 where: short stacking energy: -121.867 Base-Backbone interact. energy: -0.579 local terms energy: -119.160755 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.222 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -341.021737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.021737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.021737 (E_RNA) where: Base-Base interactions energy: -232.781 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.611 local terms energy: -107.630122 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -332.510529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.510529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.510529 (E_RNA) where: Base-Base interactions energy: -225.811 where: short stacking energy: -96.280 Base-Backbone interact. energy: -2.684 local terms energy: -104.015373 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -275.686768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.686768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.686768 (E_RNA) where: Base-Base interactions energy: -178.948 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.707 local terms energy: -96.032169 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -20.131 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: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -294.667526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.667526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.667526 (E_RNA) where: Base-Base interactions energy: -186.319 where: short stacking energy: -88.090 Base-Backbone interact. energy: -0.043 local terms energy: -108.305947 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -121.899762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.899762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.899762 (E_RNA) where: Base-Base interactions energy: -41.473 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.098 local terms energy: -80.329435 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: 0.428 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -131.238189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.238189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.238189 (E_RNA) where: Base-Base interactions energy: -49.351 where: short stacking energy: -43.914 Base-Backbone interact. energy: 0.441 local terms energy: -82.327970 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -11.405 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -112.357616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.357616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.357616 (E_RNA) where: Base-Base interactions energy: -42.573 where: short stacking energy: -42.411 Base-Backbone interact. energy: 0.377 local terms energy: -70.161055 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -110.589809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.589809 (E_RNA) where: Base-Base interactions energy: -35.014 where: short stacking energy: -34.788 Base-Backbone interact. energy: -1.328 local terms energy: -74.248029 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -0.928 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: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -392.468258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.468258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.468258 (E_RNA) where: Base-Base interactions energy: -265.374 where: short stacking energy: -119.547 Base-Backbone interact. energy: 0.469 local terms energy: -127.563280 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -387.068749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.068749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.068749 (E_RNA) where: Base-Base interactions energy: -255.607 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.698 local terms energy: -130.763071 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -324.314406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.314406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.314406 (E_RNA) where: Base-Base interactions energy: -218.778 where: short stacking energy: -89.672 Base-Backbone interact. energy: 0.491 local terms energy: -106.027241 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -24.498 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -346.165077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.165077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.165077 (E_RNA) where: Base-Base interactions energy: -240.392 where: short stacking energy: -102.528 Base-Backbone interact. energy: -0.149 local terms energy: -105.624432 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -283.739273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.739273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.739273 (E_RNA) where: Base-Base interactions energy: -177.911 where: short stacking energy: -89.639 Base-Backbone interact. energy: -1.103 local terms energy: -104.725512 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -270.093036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.093036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.093036 (E_RNA) where: Base-Base interactions energy: -168.091 where: short stacking energy: -84.241 Base-Backbone interact. energy: -0.013 local terms energy: -101.988572 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -131.372129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.372129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.372129 (E_RNA) where: Base-Base interactions energy: -47.977 where: short stacking energy: -24.825 Base-Backbone interact. energy: -0.205 local terms energy: -83.189966 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -112.499127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.499127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.499127 (E_RNA) where: Base-Base interactions energy: -43.146 where: short stacking energy: -39.322 Base-Backbone interact. energy: -0.474 local terms energy: -68.878649 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -134.936110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.936110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.936110 (E_RNA) where: Base-Base interactions energy: -52.324 where: short stacking energy: -32.474 Base-Backbone interact. energy: -0.666 local terms energy: -81.946693 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -2.231 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: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -97.920178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.920178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.920178 (E_RNA) where: Base-Base interactions energy: -29.687 where: short stacking energy: -23.558 Base-Backbone interact. energy: 0.944 local terms energy: -69.176813 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -1.612 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: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -394.708713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.708713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.708713 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.302 local terms energy: -130.144888 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -385.120471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.120471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.120471 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -113.112 Base-Backbone interact. energy: -0.292 local terms energy: -130.737926 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -350.687447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.687447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.687447 (E_RNA) where: Base-Base interactions energy: -236.602 where: short stacking energy: -101.595 Base-Backbone interact. energy: 2.209 local terms energy: -116.293521 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -29.074 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -338.620751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.620751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.620751 (E_RNA) where: Base-Base interactions energy: -225.974 where: short stacking energy: -88.165 Base-Backbone interact. energy: -0.165 local terms energy: -112.481711 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -270.759263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.759263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.759263 (E_RNA) where: Base-Base interactions energy: -174.328 where: short stacking energy: -81.016 Base-Backbone interact. energy: 1.347 local terms energy: -97.778143 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -281.998628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.998628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.998628 (E_RNA) where: Base-Base interactions energy: -188.200 where: short stacking energy: -81.744 Base-Backbone interact. energy: -2.230 local terms energy: -91.569224 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -23.151 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -133.688544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.688544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.688544 (E_RNA) where: Base-Base interactions energy: -46.662 where: short stacking energy: -46.662 Base-Backbone interact. energy: 1.513 local terms energy: -88.538938 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -148.193660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.193660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.193660 (E_RNA) where: Base-Base interactions energy: -85.569 where: short stacking energy: -38.993 Base-Backbone interact. energy: 0.771 local terms energy: -63.395049 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -5.460 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: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -131.566705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.566705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.566705 (E_RNA) where: Base-Base interactions energy: -68.099 where: short stacking energy: -25.437 Base-Backbone interact. energy: -0.550 local terms energy: -62.918442 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: 7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -115.108964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.108964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.108964 (E_RNA) where: Base-Base interactions energy: -46.095 where: short stacking energy: -42.215 Base-Backbone interact. energy: -0.114 local terms energy: -68.899352 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -398.880503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.880503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.880503 (E_RNA) where: Base-Base interactions energy: -264.103 where: short stacking energy: -119.149 Base-Backbone interact. energy: -1.573 local terms energy: -133.203678 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -381.625606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.625606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.625606 (E_RNA) where: Base-Base interactions energy: -269.013 where: short stacking energy: -98.528 Base-Backbone interact. energy: -1.200 local terms energy: -111.412533 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -380.609726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.609726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.609726 (E_RNA) where: Base-Base interactions energy: -254.407 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.885 local terms energy: -125.317413 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -342.659774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.659774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.659774 (E_RNA) where: Base-Base interactions energy: -241.242 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.189 local terms energy: -101.228862 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -29.778 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: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -275.547509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.547509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.547509 (E_RNA) where: Base-Base interactions energy: -170.977 where: short stacking energy: -87.984 Base-Backbone interact. energy: -0.511 local terms energy: -104.059226 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -297.736242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.736242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.736242 (E_RNA) where: Base-Base interactions energy: -192.190 where: short stacking energy: -90.453 Base-Backbone interact. energy: -0.006 local terms energy: -105.540716 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -121.985290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.985290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.985290 (E_RNA) where: Base-Base interactions energy: -50.392 where: short stacking energy: -46.009 Base-Backbone interact. energy: -0.561 local terms energy: -71.031738 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -135.480618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.480618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.480618 (E_RNA) where: Base-Base interactions energy: -73.496 where: short stacking energy: -42.836 Base-Backbone interact. energy: 0.226 local terms energy: -62.211245 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -134.482206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.482206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.482206 (E_RNA) where: Base-Base interactions energy: -81.680 where: short stacking energy: -40.204 Base-Backbone interact. energy: -0.528 local terms energy: -52.273978 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -110.662625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.662625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.662625 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -27.809 Base-Backbone interact. energy: -0.227 local terms energy: -74.567485 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -2.203 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -389.263418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.263418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.263418 (E_RNA) where: Base-Base interactions energy: -261.170 where: short stacking energy: -122.147 Base-Backbone interact. energy: -0.096 local terms energy: -127.997373 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -363.918204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.918204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.918204 (E_RNA) where: Base-Base interactions energy: -241.437 where: short stacking energy: -92.038 Base-Backbone interact. energy: -3.011 local terms energy: -119.469841 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -377.702854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.702854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.702854 (E_RNA) where: Base-Base interactions energy: -252.999 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.001 local terms energy: -124.702402 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -349.544010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.544010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.544010 (E_RNA) where: Base-Base interactions energy: -235.515 where: short stacking energy: -106.690 Base-Backbone interact. energy: -0.019 local terms energy: -114.010429 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -292.897840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.897840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.897840 (E_RNA) where: Base-Base interactions energy: -182.201 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.080 local terms energy: -110.616622 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -277.297650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.297650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.297650 (E_RNA) where: Base-Base interactions energy: -175.017 where: short stacking energy: -84.293 Base-Backbone interact. energy: -0.305 local terms energy: -101.975803 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -140.601934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.601934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.601934 (E_RNA) where: Base-Base interactions energy: -53.645 where: short stacking energy: -43.527 Base-Backbone interact. energy: 0.637 local terms energy: -87.593375 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -118.506341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.506341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.506341 (E_RNA) where: Base-Base interactions energy: -46.030 where: short stacking energy: -35.789 Base-Backbone interact. energy: -0.640 local terms energy: -71.835682 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -174.696498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.696498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.696498 (E_RNA) where: Base-Base interactions energy: -111.633 where: short stacking energy: -43.013 Base-Backbone interact. energy: -0.310 local terms energy: -62.753130 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -2.021 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -110.917480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.917480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.917480 (E_RNA) where: Base-Base interactions energy: -32.942 where: short stacking energy: -32.660 Base-Backbone interact. energy: -0.089 local terms energy: -77.886011 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -14.244 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -390.844230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.844230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.844230 (E_RNA) where: Base-Base interactions energy: -272.525 where: short stacking energy: -112.864 Base-Backbone interact. energy: -0.039 local terms energy: -118.280298 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -31.624 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -389.584197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.584197 (E_RNA) where: Base-Base interactions energy: -269.574 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.002 local terms energy: -120.008438 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -366.120886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.120886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.120886 (E_RNA) where: Base-Base interactions energy: -251.530 where: short stacking energy: -104.571 Base-Backbone interact. energy: -0.537 local terms energy: -114.053841 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -28.113 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -350.298233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.298233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.298233 (E_RNA) where: Base-Base interactions energy: -240.226 where: short stacking energy: -99.962 Base-Backbone interact. energy: -0.038 local terms energy: -110.034017 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -293.200024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.200024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.200024 (E_RNA) where: Base-Base interactions energy: -188.047 where: short stacking energy: -97.397 Base-Backbone interact. energy: -0.262 local terms energy: -104.891533 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -280.707448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.707448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.707448 (E_RNA) where: Base-Base interactions energy: -187.331 where: short stacking energy: -99.635 Base-Backbone interact. energy: -0.506 local terms energy: -92.870756 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -112.536325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.536325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.536325 (E_RNA) where: Base-Base interactions energy: -33.600 where: short stacking energy: -33.273 Base-Backbone interact. energy: -0.325 local terms energy: -78.611048 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -188.302577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.302577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.302577 (E_RNA) where: Base-Base interactions energy: -109.358 where: short stacking energy: -45.136 Base-Backbone interact. energy: -0.307 local terms energy: -78.637769 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -123.087589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.087589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.087589 (E_RNA) where: Base-Base interactions energy: -51.378 where: short stacking energy: -47.707 Base-Backbone interact. energy: 0.128 local terms energy: -71.837780 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -2.600 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -95.648778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.648778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.648778 (E_RNA) where: Base-Base interactions energy: -28.238 where: short stacking energy: -17.675 Base-Backbone interact. energy: 0.287 local terms energy: -67.697697 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: 2.365 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -397.595819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.595819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.595819 (E_RNA) where: Base-Base interactions energy: -269.584 where: short stacking energy: -118.617 Base-Backbone interact. energy: -0.008 local terms energy: -128.003155 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -381.502288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.502288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.502288 (E_RNA) where: Base-Base interactions energy: -264.143 where: short stacking energy: -122.684 Base-Backbone interact. energy: -0.000 local terms energy: -117.358807 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -347.608061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.608061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.608061 (E_RNA) where: Base-Base interactions energy: -231.376 where: short stacking energy: -86.264 Base-Backbone interact. energy: -0.321 local terms energy: -115.911245 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -336.826934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.826934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.826934 (E_RNA) where: Base-Base interactions energy: -228.115 where: short stacking energy: -95.264 Base-Backbone interact. energy: -2.671 local terms energy: -106.040748 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -291.236004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.236004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.236004 (E_RNA) where: Base-Base interactions energy: -187.820 where: short stacking energy: -83.382 Base-Backbone interact. energy: 0.267 local terms energy: -103.683602 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -286.199133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.199133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.199133 (E_RNA) where: Base-Base interactions energy: -190.086 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.137 local terms energy: -95.975873 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -220.091643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.091643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.091643 (E_RNA) where: Base-Base interactions energy: -122.260 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.280 local terms energy: -97.551894 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -22.880 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -114.890485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.890485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.890485 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.134 local terms energy: -80.319404 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -7.739 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: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -113.240248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.240248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.240248 (E_RNA) where: Base-Base interactions energy: -44.019 where: short stacking energy: -43.280 Base-Backbone interact. energy: -0.488 local terms energy: -68.732485 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -8.096 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -103.702798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.702798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.702798 (E_RNA) where: Base-Base interactions energy: -35.565 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.252 local terms energy: -67.885351 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: 4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -396.813395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.813395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.813395 (E_RNA) where: Base-Base interactions energy: -272.757 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.292 local terms energy: -123.764075 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -344.513804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.513804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.513804 (E_RNA) where: Base-Base interactions energy: -234.672 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.107 local terms energy: -109.734752 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -33.254 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: 93 Temperature: 1.000000 Total energy: -361.438813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.438813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.438813 (E_RNA) where: Base-Base interactions energy: -247.647 where: short stacking energy: -110.318 Base-Backbone interact. energy: -0.009 local terms energy: -113.782901 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -31.958 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -348.986506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.986506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.986506 (E_RNA) where: Base-Base interactions energy: -238.175 where: short stacking energy: -104.264 Base-Backbone interact. energy: -0.071 local terms energy: -110.740576 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -297.550469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.550469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.550469 (E_RNA) where: Base-Base interactions energy: -188.956 where: short stacking energy: -94.352 Base-Backbone interact. energy: -0.001 local terms energy: -108.592803 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -288.165789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.165789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.165789 (E_RNA) where: Base-Base interactions energy: -185.342 where: short stacking energy: -83.711 Base-Backbone interact. energy: -0.121 local terms energy: -102.702840 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -22.059 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -246.245804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.245804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.245804 (E_RNA) where: Base-Base interactions energy: -159.918 where: short stacking energy: -68.566 Base-Backbone interact. energy: -0.817 local terms energy: -85.511138 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -110.637427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.637427 (E_RNA) where: Base-Base interactions energy: -31.743 where: short stacking energy: -25.517 Base-Backbone interact. energy: -0.914 local terms energy: -77.980948 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -135.143439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.143439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.143439 (E_RNA) where: Base-Base interactions energy: -51.176 where: short stacking energy: -51.092 Base-Backbone interact. energy: -0.539 local terms energy: -83.428541 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -113.069892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.069892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.069892 (E_RNA) where: Base-Base interactions energy: -37.688 where: short stacking energy: -27.341 Base-Backbone interact. energy: -0.924 local terms energy: -74.458199 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: 4.585 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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -399.261729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.261729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.261729 (E_RNA) where: Base-Base interactions energy: -263.233 where: short stacking energy: -120.729 Base-Backbone interact. energy: -0.937 local terms energy: -135.092350 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -352.939113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.939113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.939113 (E_RNA) where: Base-Base interactions energy: -246.861 where: short stacking energy: -101.589 Base-Backbone interact. energy: -0.083 local terms energy: -105.995322 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -29.514 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -382.154626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.154626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.154626 (E_RNA) where: Base-Base interactions energy: -262.160 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.239 local terms energy: -119.755152 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -346.789514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.789514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.789514 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.073 local terms energy: -111.010038 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -289.883472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.883472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.883472 (E_RNA) where: Base-Base interactions energy: -179.947 where: short stacking energy: -80.905 Base-Backbone interact. energy: -0.202 local terms energy: -109.734111 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -22.229 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: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -287.918710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.918710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.918710 (E_RNA) where: Base-Base interactions energy: -187.877 where: short stacking energy: -81.093 Base-Backbone interact. energy: -1.557 local terms energy: -98.484907 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -273.189756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.189756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.189756 (E_RNA) where: Base-Base interactions energy: -189.701 where: short stacking energy: -85.241 Base-Backbone interact. energy: -0.075 local terms energy: -83.413700 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -156.032231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.032231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.032231 (E_RNA) where: Base-Base interactions energy: -90.657 where: short stacking energy: -50.700 Base-Backbone interact. energy: -0.098 local terms energy: -65.277041 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -8.693 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -127.959901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.959901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.959901 (E_RNA) where: Base-Base interactions energy: -44.831 where: short stacking energy: -41.500 Base-Backbone interact. energy: 0.813 local terms energy: -83.941912 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -13.043 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: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -112.718083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.718083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.718083 (E_RNA) where: Base-Base interactions energy: -36.119 where: short stacking energy: -33.380 Base-Backbone interact. energy: -0.080 local terms energy: -76.518453 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -398.505181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.505181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.505181 (E_RNA) where: Base-Base interactions energy: -269.144 where: short stacking energy: -122.329 Base-Backbone interact. energy: -0.009 local terms energy: -129.351791 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -37.156 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -384.918996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.918996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.918996 (E_RNA) where: Base-Base interactions energy: -258.189 where: short stacking energy: -118.136 Base-Backbone interact. energy: 0.337 local terms energy: -127.067342 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -354.456088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.456088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.456088 (E_RNA) where: Base-Base interactions energy: -242.172 where: short stacking energy: -96.233 Base-Backbone interact. energy: -0.136 local terms energy: -112.148070 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -26.796 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -338.993036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.993036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.993036 (E_RNA) where: Base-Base interactions energy: -237.230 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.182 local terms energy: -101.580941 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -28.575 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -288.721570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.721570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.721570 (E_RNA) where: Base-Base interactions energy: -180.480 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.018 local terms energy: -108.223679 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -30.965 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -288.992940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.992940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.992940 (E_RNA) where: Base-Base interactions energy: -186.292 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.796 local terms energy: -101.905027 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -267.161148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.161148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.161148 (E_RNA) where: Base-Base interactions energy: -175.816 where: short stacking energy: -78.039 Base-Backbone interact. energy: 0.126 local terms energy: -91.471592 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -125.775634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.775634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.775634 (E_RNA) where: Base-Base interactions energy: -54.732 where: short stacking energy: -37.676 Base-Backbone interact. energy: 0.929 local terms energy: -71.973152 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -117.699834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.699834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.699834 (E_RNA) where: Base-Base interactions energy: -45.858 where: short stacking energy: -29.684 Base-Backbone interact. energy: -0.099 local terms energy: -71.743223 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -108.736341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.736341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.736341 (E_RNA) where: Base-Base interactions energy: -39.410 where: short stacking energy: -34.002 Base-Backbone interact. energy: 0.297 local terms energy: -69.622946 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -3.402 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: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -394.912875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.912875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.912875 (E_RNA) where: Base-Base interactions energy: -264.126 where: short stacking energy: -129.403 Base-Backbone interact. energy: -0.575 local terms energy: -130.211863 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -384.933171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.933171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.933171 (E_RNA) where: Base-Base interactions energy: -262.680 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.799 local terms energy: -121.453601 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -347.862743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.862743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.862743 (E_RNA) where: Base-Base interactions energy: -238.560 where: short stacking energy: -100.619 Base-Backbone interact. energy: -0.025 local terms energy: -109.278054 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -332.858668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.858668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.858668 (E_RNA) where: Base-Base interactions energy: -229.693 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.306 local terms energy: -102.859577 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -27.658 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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -295.337711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.337711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.337711 (E_RNA) where: Base-Base interactions energy: -185.192 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.041 local terms energy: -110.104923 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -296.213144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.213144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.213144 (E_RNA) where: Base-Base interactions energy: -195.802 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.081 local terms energy: -100.330322 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -27.832 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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -265.132090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.132090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.132090 (E_RNA) where: Base-Base interactions energy: -170.805 where: short stacking energy: -86.526 Base-Backbone interact. energy: 0.175 local terms energy: -94.502005 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -126.789377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.789377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.789377 (E_RNA) where: Base-Base interactions energy: -60.044 where: short stacking energy: -37.161 Base-Backbone interact. energy: -0.139 local terms energy: -66.606175 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -114.641739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.641739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.641739 (E_RNA) where: Base-Base interactions energy: -45.115 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.010 local terms energy: -69.515966 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -10.884 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -116.613420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.613420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.613420 (E_RNA) where: Base-Base interactions energy: -46.661 where: short stacking energy: -46.961 Base-Backbone interact. energy: -0.096 local terms energy: -69.856572 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -9.447 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: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -393.057431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.057431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.057431 (E_RNA) where: Base-Base interactions energy: -262.945 where: short stacking energy: -123.668 Base-Backbone interact. energy: -0.014 local terms energy: -130.098246 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -349.922661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.922661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.922661 (E_RNA) where: Base-Base interactions energy: -245.797 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.541 local terms energy: -103.583825 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -379.035386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.035386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.035386 (E_RNA) where: Base-Base interactions energy: -255.881 where: short stacking energy: -117.509 Base-Backbone interact. energy: -0.077 local terms energy: -123.077637 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -32.132 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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -354.783873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.783873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.783873 (E_RNA) where: Base-Base interactions energy: -238.553 where: short stacking energy: -98.890 Base-Backbone interact. energy: -0.219 local terms energy: -116.011772 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -305.563976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.563976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.563976 (E_RNA) where: Base-Base interactions energy: -201.698 where: short stacking energy: -90.461 Base-Backbone interact. energy: -0.047 local terms energy: -103.818480 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -270.070342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.070342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.070342 (E_RNA) where: Base-Base interactions energy: -175.938 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.367 local terms energy: -93.765848 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -295.258534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.258534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.258534 (E_RNA) where: Base-Base interactions energy: -197.789 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.312 local terms energy: -97.157275 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -21.792 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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -138.793386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.793386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.793386 (E_RNA) where: Base-Base interactions energy: -63.038 where: short stacking energy: -43.381 Base-Backbone interact. energy: 0.079 local terms energy: -75.834638 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -109.434829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.434829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.434829 (E_RNA) where: Base-Base interactions energy: -51.648 where: short stacking energy: -24.692 Base-Backbone interact. energy: -0.389 local terms energy: -57.397157 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: 7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -109.781721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.781721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.781721 (E_RNA) where: Base-Base interactions energy: -32.399 where: short stacking energy: -32.356 Base-Backbone interact. energy: 1.537 local terms energy: -78.919615 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -17.606 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -389.708148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.708148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.708148 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.432 local terms energy: -121.860900 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -348.939867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.939867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.939867 (E_RNA) where: Base-Base interactions energy: -240.120 where: short stacking energy: -98.430 Base-Backbone interact. energy: -1.047 local terms energy: -107.772664 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -376.814191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.814191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.814191 (E_RNA) where: Base-Base interactions energy: -251.804 where: short stacking energy: -117.441 Base-Backbone interact. energy: -1.135 local terms energy: -123.875094 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -338.229937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.229937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.229937 (E_RNA) where: Base-Base interactions energy: -226.708 where: short stacking energy: -102.654 Base-Backbone interact. energy: -0.046 local terms energy: -111.476187 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -298.910865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.910865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.910865 (E_RNA) where: Base-Base interactions energy: -193.809 where: short stacking energy: -98.883 Base-Backbone interact. energy: 0.628 local terms energy: -105.730148 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -276.250104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.250104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.250104 (E_RNA) where: Base-Base interactions energy: -180.891 where: short stacking energy: -78.720 Base-Backbone interact. energy: -0.173 local terms energy: -95.186147 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -24.225 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -287.326481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.326481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.326481 (E_RNA) where: Base-Base interactions energy: -191.035 where: short stacking energy: -86.618 Base-Backbone interact. energy: -0.437 local terms energy: -95.854273 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -119.168223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.168223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.168223 (E_RNA) where: Base-Base interactions energy: -45.773 where: short stacking energy: -37.745 Base-Backbone interact. energy: -0.205 local terms energy: -73.190723 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -111.637585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.637585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.637585 (E_RNA) where: Base-Base interactions energy: -43.859 where: short stacking energy: -43.859 Base-Backbone interact. energy: -0.320 local terms energy: -67.458522 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -12.329 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: 98 Temperature: 1.350000 Total energy: -115.978853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.978853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.978853 (E_RNA) where: Base-Base interactions energy: -40.953 where: short stacking energy: -35.715 Base-Backbone interact. energy: -0.366 local terms energy: -74.660119 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -13.614 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -389.612658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.612658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.612658 (E_RNA) where: Base-Base interactions energy: -266.063 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.534 local terms energy: -123.015354 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -382.747363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.747363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.747363 (E_RNA) where: Base-Base interactions energy: -260.940 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.283 local terms energy: -121.523865 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -36.035 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: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -369.558807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.558807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.558807 (E_RNA) where: Base-Base interactions energy: -256.638 where: short stacking energy: -107.305 Base-Backbone interact. energy: -0.045 local terms energy: -112.875895 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -33.314 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -363.497400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.497400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.497400 (E_RNA) where: Base-Base interactions energy: -249.173 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.057 local terms energy: -114.267782 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -306.441023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.441023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.441023 (E_RNA) where: Base-Base interactions energy: -190.560 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.006 local terms energy: -115.875245 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -30.158 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: 99 Temperature: 1.150000 Total energy: -302.028593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.028593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.028593 (E_RNA) where: Base-Base interactions energy: -191.197 where: short stacking energy: -84.351 Base-Backbone interact. energy: -1.027 local terms energy: -109.804645 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -22.052 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -266.437018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.437018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.437018 (E_RNA) where: Base-Base interactions energy: -173.306 where: short stacking energy: -80.111 Base-Backbone interact. energy: -0.194 local terms energy: -92.936428 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -128.728513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.728513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.728513 (E_RNA) where: Base-Base interactions energy: -63.048 where: short stacking energy: -46.299 Base-Backbone interact. energy: -0.977 local terms energy: -64.703518 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -13.830 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -112.328926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.328926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.328926 (E_RNA) where: Base-Base interactions energy: -33.094 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.298 local terms energy: -78.936877 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -104.785147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.785147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.785147 (E_RNA) where: Base-Base interactions energy: -30.412 where: short stacking energy: -28.187 Base-Backbone interact. energy: -0.383 local terms energy: -73.990134 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -403.802296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.802296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.802296 (E_RNA) where: Base-Base interactions energy: -275.746 where: short stacking energy: -124.241 Base-Backbone interact. energy: -0.228 local terms energy: -127.827901 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -39.539 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -388.477858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.477858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.477858 (E_RNA) where: Base-Base interactions energy: -259.175 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.708 local terms energy: -128.594416 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -352.812287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.812287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.812287 (E_RNA) where: Base-Base interactions energy: -241.920 where: short stacking energy: -100.220 Base-Backbone interact. energy: -0.769 local terms energy: -110.122653 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -357.437060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.437060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.437060 (E_RNA) where: Base-Base interactions energy: -245.914 where: short stacking energy: -103.674 Base-Backbone interact. energy: -0.243 local terms energy: -111.279307 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -26.144 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: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -291.618798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.618798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.618798 (E_RNA) where: Base-Base interactions energy: -195.860 where: short stacking energy: -91.776 Base-Backbone interact. energy: -0.624 local terms energy: -95.135192 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -25.665 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: 100 Temperature: 1.150000 Total energy: -294.964480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.964480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.964480 (E_RNA) where: Base-Base interactions energy: -200.190 where: short stacking energy: -80.216 Base-Backbone interact. energy: -0.845 local terms energy: -93.929875 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -268.399436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.399436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.399436 (E_RNA) where: Base-Base interactions energy: -177.440 where: short stacking energy: -83.520 Base-Backbone interact. energy: -0.015 local terms energy: -90.944499 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -143.778371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.778371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.778371 (E_RNA) where: Base-Base interactions energy: -68.400 where: short stacking energy: -48.977 Base-Backbone interact. energy: -0.791 local terms energy: -74.587785 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -12.531 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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -119.504517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.504517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.504517 (E_RNA) where: Base-Base interactions energy: -45.053 where: short stacking energy: -36.961 Base-Backbone interact. energy: 0.357 local terms energy: -74.808894 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -107.353255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.353255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.353255 (E_RNA) where: Base-Base interactions energy: -38.725 where: short stacking energy: -30.914 Base-Backbone interact. energy: -0.106 local terms energy: -68.522277 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -387.609489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.609489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.609489 (E_RNA) where: Base-Base interactions energy: -257.169 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.022 local terms energy: -130.417990 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -37.617 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: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -391.732180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.732180 (E_RNA) where: Base-Base interactions energy: -266.124 where: short stacking energy: -114.527 Base-Backbone interact. energy: -0.714 local terms energy: -124.893683 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -336.956147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.956147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.956147 (E_RNA) where: Base-Base interactions energy: -233.366 where: short stacking energy: -90.079 Base-Backbone interact. energy: 0.262 local terms energy: -103.851764 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -344.869638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.869638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.869638 (E_RNA) where: Base-Base interactions energy: -244.054 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.368 local terms energy: -100.447963 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -28.406 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -300.872308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.872308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.872308 (E_RNA) where: Base-Base interactions energy: -205.555 where: short stacking energy: -93.529 Base-Backbone interact. energy: -0.348 local terms energy: -94.968801 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -275.915135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.915135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.915135 (E_RNA) where: Base-Base interactions energy: -186.466 where: short stacking energy: -88.705 Base-Backbone interact. energy: -1.936 local terms energy: -87.513664 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -6.138 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -288.379475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.379475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.379475 (E_RNA) where: Base-Base interactions energy: -199.228 where: short stacking energy: -72.155 Base-Backbone interact. energy: -1.023 local terms energy: -88.129275 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -18.998 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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -122.110204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.110204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.110204 (E_RNA) where: Base-Base interactions energy: -51.069 where: short stacking energy: -32.395 Base-Backbone interact. energy: -0.536 local terms energy: -70.505266 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -11.833 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: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -116.326769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.326769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.326769 (E_RNA) where: Base-Base interactions energy: -56.067 where: short stacking energy: -41.964 Base-Backbone interact. energy: -0.738 local terms energy: -59.521824 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -13.930 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: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -113.377902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.377902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.377902 (E_RNA) where: Base-Base interactions energy: -56.769 where: short stacking energy: -24.940 Base-Backbone interact. energy: -0.351 local terms energy: -56.258448 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: 4.753 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: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -379.365947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.365947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.365947 (E_RNA) where: Base-Base interactions energy: -257.484 where: short stacking energy: -114.787 Base-Backbone interact. energy: -0.516 local terms energy: -121.365820 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -391.192919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.192919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.192919 (E_RNA) where: Base-Base interactions energy: -268.470 where: short stacking energy: -115.249 Base-Backbone interact. energy: -0.282 local terms energy: -122.440046 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -35.597 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -346.355811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.355811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.355811 (E_RNA) where: Base-Base interactions energy: -236.202 where: short stacking energy: -89.543 Base-Backbone interact. energy: -0.453 local terms energy: -109.700656 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -27.819 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -333.897685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.897685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.897685 (E_RNA) where: Base-Base interactions energy: -231.081 where: short stacking energy: -84.311 Base-Backbone interact. energy: -0.443 local terms energy: -102.373988 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -287.394664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.394664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.394664 (E_RNA) where: Base-Base interactions energy: -182.430 where: short stacking energy: -72.830 Base-Backbone interact. energy: -0.253 local terms energy: -104.712280 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -24.045 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: 102 Temperature: 1.150000 Total energy: -262.352783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.352783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.352783 (E_RNA) where: Base-Base interactions energy: -178.947 where: short stacking energy: -79.165 Base-Backbone interact. energy: -0.128 local terms energy: -83.277461 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: 0.177 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -296.422809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.422809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.422809 (E_RNA) where: Base-Base interactions energy: -197.705 where: short stacking energy: -92.928 Base-Backbone interact. energy: 0.126 local terms energy: -98.843512 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -128.270898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.270898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.270898 (E_RNA) where: Base-Base interactions energy: -56.017 where: short stacking energy: -35.575 Base-Backbone interact. energy: 1.105 local terms energy: -73.358604 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -107.368869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.368869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.368869 (E_RNA) where: Base-Base interactions energy: -43.351 where: short stacking energy: -39.534 Base-Backbone interact. energy: -0.122 local terms energy: -63.896249 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -12.105 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: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -107.768545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.768545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.768545 (E_RNA) where: Base-Base interactions energy: -30.653 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.631 local terms energy: -76.484571 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -15.207 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: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -389.987107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.987107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.987107 (E_RNA) where: Base-Base interactions energy: -257.753 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.283 local terms energy: -131.950470 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -35.498 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -381.973505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.973505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.973505 (E_RNA) where: Base-Base interactions energy: -250.201 where: short stacking energy: -114.353 Base-Backbone interact. energy: -0.500 local terms energy: -131.272231 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -358.487487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.487487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.487487 (E_RNA) where: Base-Base interactions energy: -246.863 where: short stacking energy: -110.141 Base-Backbone interact. energy: -1.010 local terms energy: -110.614311 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -29.276 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -345.120625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.120625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.120625 (E_RNA) where: Base-Base interactions energy: -245.434 where: short stacking energy: -87.128 Base-Backbone interact. energy: -0.182 local terms energy: -99.504909 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -249.237897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.237897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.237897 (E_RNA) where: Base-Base interactions energy: -153.008 where: short stacking energy: -70.887 Base-Backbone interact. energy: -0.209 local terms energy: -96.021511 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -297.052687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.052687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.052687 (E_RNA) where: Base-Base interactions energy: -197.596 where: short stacking energy: -90.099 Base-Backbone interact. energy: 0.744 local terms energy: -100.200076 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -268.391422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.391422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.391422 (E_RNA) where: Base-Base interactions energy: -173.741 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.205 local terms energy: -94.445198 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -19.107 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: 103 Temperature: 1.250000 Total energy: -121.852793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.852793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.852793 (E_RNA) where: Base-Base interactions energy: -39.192 where: short stacking energy: -38.536 Base-Backbone interact. energy: -0.324 local terms energy: -82.336819 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -118.480145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.480145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.480145 (E_RNA) where: Base-Base interactions energy: -43.276 where: short stacking energy: -42.519 Base-Backbone interact. energy: -0.127 local terms energy: -75.077240 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -6.604 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -104.081797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.081797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.081797 (E_RNA) where: Base-Base interactions energy: -32.412 where: short stacking energy: -32.712 Base-Backbone interact. energy: 0.633 local terms energy: -72.302601 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -390.412960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.412960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.412960 (E_RNA) where: Base-Base interactions energy: -257.691 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.448 local terms energy: -132.273879 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -376.726530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.726530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.726530 (E_RNA) where: Base-Base interactions energy: -260.046 where: short stacking energy: -123.163 Base-Backbone interact. energy: -0.003 local terms energy: -116.677833 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -339.911180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.911180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.911180 (E_RNA) where: Base-Base interactions energy: -235.471 where: short stacking energy: -97.047 Base-Backbone interact. energy: -0.377 local terms energy: -104.063356 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -333.519524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.519524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.519524 (E_RNA) where: Base-Base interactions energy: -229.864 where: short stacking energy: -90.349 Base-Backbone interact. energy: 0.069 local terms energy: -103.724975 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -318.563452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.563452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.563452 (E_RNA) where: Base-Base interactions energy: -221.286 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.628 local terms energy: -96.649093 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -238.738329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.738329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.738329 (E_RNA) where: Base-Base interactions energy: -141.794 where: short stacking energy: -69.878 Base-Backbone interact. energy: -0.484 local terms energy: -96.460168 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -246.660689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.660689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.660689 (E_RNA) where: Base-Base interactions energy: -163.194 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.105 local terms energy: -83.362284 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -132.262766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.262766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.262766 (E_RNA) where: Base-Base interactions energy: -48.891 where: short stacking energy: -38.090 Base-Backbone interact. energy: -1.170 local terms energy: -82.201556 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -14.411 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -108.428382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.428382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.428382 (E_RNA) where: Base-Base interactions energy: -38.348 where: short stacking energy: -35.534 Base-Backbone interact. energy: -0.096 local terms energy: -69.984060 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -2.930 tors. eta vs tors. theta energy: -5.969 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: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -109.079136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.079136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.079136 (E_RNA) where: Base-Base interactions energy: -53.424 where: short stacking energy: -38.691 Base-Backbone interact. energy: -0.205 local terms energy: -55.450361 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -7.702 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: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -391.362416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.362416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.362416 (E_RNA) where: Base-Base interactions energy: -260.633 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.437 local terms energy: -130.292126 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -376.084160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.084160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.084160 (E_RNA) where: Base-Base interactions energy: -250.476 where: short stacking energy: -108.137 Base-Backbone interact. energy: -0.030 local terms energy: -125.578026 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -346.846819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.846819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.846819 (E_RNA) where: Base-Base interactions energy: -235.128 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.462 local terms energy: -111.256830 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -23.007 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -311.612910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.612910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.612910 (E_RNA) where: Base-Base interactions energy: -207.224 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.166 local terms energy: -104.222483 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -329.125146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.125146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.125146 (E_RNA) where: Base-Base interactions energy: -223.271 where: short stacking energy: -83.152 Base-Backbone interact. energy: -0.185 local terms energy: -105.669025 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -25.840 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: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -264.368417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.368417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.368417 (E_RNA) where: Base-Base interactions energy: -167.396 where: short stacking energy: -74.673 Base-Backbone interact. energy: -0.078 local terms energy: -96.894304 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -255.078800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.078800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.078800 (E_RNA) where: Base-Base interactions energy: -156.172 where: short stacking energy: -78.063 Base-Backbone interact. energy: -0.362 local terms energy: -98.544836 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -21.672 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: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -150.089647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.089647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.089647 (E_RNA) where: Base-Base interactions energy: -85.199 where: short stacking energy: -37.254 Base-Backbone interact. energy: 0.783 local terms energy: -65.672972 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -5.969 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -115.641153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.641153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.641153 (E_RNA) where: Base-Base interactions energy: -44.269 where: short stacking energy: -31.418 Base-Backbone interact. energy: -0.194 local terms energy: -71.178602 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: 4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -114.316041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.316041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.316041 (E_RNA) where: Base-Base interactions energy: -40.575 where: short stacking energy: -28.528 Base-Backbone interact. energy: -0.185 local terms energy: -73.556734 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -392.397816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.397816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.397816 (E_RNA) where: Base-Base interactions energy: -271.642 where: short stacking energy: -128.141 Base-Backbone interact. energy: -0.912 local terms energy: -119.843885 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -37.151 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -381.006302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.006302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.006302 (E_RNA) where: Base-Base interactions energy: -261.647 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.020 local terms energy: -119.339024 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -321.979324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.979324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.979324 (E_RNA) where: Base-Base interactions energy: -215.574 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.762 local terms energy: -105.643937 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -350.318610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.318610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.318610 (E_RNA) where: Base-Base interactions energy: -240.674 where: short stacking energy: -94.594 Base-Backbone interact. energy: -0.130 local terms energy: -109.514282 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -266.902514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.902514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.902514 (E_RNA) where: Base-Base interactions energy: -167.782 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.250 local terms energy: -98.870657 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -21.349 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -301.250317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.250317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.250317 (E_RNA) where: Base-Base interactions energy: -208.248 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.183 local terms energy: -92.819394 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -255.251437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.251437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.251437 (E_RNA) where: Base-Base interactions energy: -154.515 where: short stacking energy: -69.818 Base-Backbone interact. energy: 0.593 local terms energy: -101.329213 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -21.712 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: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -124.449240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.449240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.449240 (E_RNA) where: Base-Base interactions energy: -50.186 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.419 local terms energy: -73.844185 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -14.288 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -105.287073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.287073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.287073 (E_RNA) where: Base-Base interactions energy: -38.371 where: short stacking energy: -32.963 Base-Backbone interact. energy: -0.715 local terms energy: -66.201638 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: 1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -111.376777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.376777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.376777 (E_RNA) where: Base-Base interactions energy: -51.645 where: short stacking energy: -33.385 Base-Backbone interact. energy: -0.231 local terms energy: -59.500329 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -11.031 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: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -386.297981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.297981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.297981 (E_RNA) where: Base-Base interactions energy: -259.609 where: short stacking energy: -118.491 Base-Backbone interact. energy: 0.436 local terms energy: -127.124713 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -391.216452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.216452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.216452 (E_RNA) where: Base-Base interactions energy: -266.374 where: short stacking energy: -122.566 Base-Backbone interact. energy: 0.232 local terms energy: -125.074798 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -317.563585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.563585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.563585 (E_RNA) where: Base-Base interactions energy: -211.484 where: short stacking energy: -97.094 Base-Backbone interact. energy: -0.285 local terms energy: -105.794570 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -336.369080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.369080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.369080 (E_RNA) where: Base-Base interactions energy: -225.427 where: short stacking energy: -97.474 Base-Backbone interact. energy: -0.061 local terms energy: -110.881234 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -23.726 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -275.045610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.045610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.045610 (E_RNA) where: Base-Base interactions energy: -174.981 where: short stacking energy: -87.015 Base-Backbone interact. energy: -0.636 local terms energy: -99.427960 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -24.257 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -314.402111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.402111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.402111 (E_RNA) where: Base-Base interactions energy: -217.940 where: short stacking energy: -92.039 Base-Backbone interact. energy: -0.061 local terms energy: -96.401732 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -254.649444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.649444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.649444 (E_RNA) where: Base-Base interactions energy: -157.494 where: short stacking energy: -64.318 Base-Backbone interact. energy: 0.008 local terms energy: -97.163234 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -119.221534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.221534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.221534 (E_RNA) where: Base-Base interactions energy: -50.190 where: short stacking energy: -36.003 Base-Backbone interact. energy: -0.713 local terms energy: -68.319479 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: 2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -128.528994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.528994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.528994 (E_RNA) where: Base-Base interactions energy: -55.175 where: short stacking energy: -40.410 Base-Backbone interact. energy: -0.317 local terms energy: -73.036931 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -7.539 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: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -130.263963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.263963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.263963 (E_RNA) where: Base-Base interactions energy: -64.607 where: short stacking energy: -42.173 Base-Backbone interact. energy: 1.163 local terms energy: -66.820088 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -393.549731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.549731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.549731 (E_RNA) where: Base-Base interactions energy: -265.570 where: short stacking energy: -118.711 Base-Backbone interact. energy: -1.463 local terms energy: -126.516922 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -390.131933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.131933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.131933 (E_RNA) where: Base-Base interactions energy: -267.381 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.002 local terms energy: -122.748811 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -348.030175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.030175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.030175 (E_RNA) where: Base-Base interactions energy: -229.090 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.114 local terms energy: -118.826474 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -34.730 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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -332.023090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.023090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.023090 (E_RNA) where: Base-Base interactions energy: -223.737 where: short stacking energy: -93.069 Base-Backbone interact. energy: -0.008 local terms energy: -108.277923 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -30.844 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -339.193534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.193534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.193534 (E_RNA) where: Base-Base interactions energy: -233.618 where: short stacking energy: -99.092 Base-Backbone interact. energy: -0.849 local terms energy: -104.726264 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -270.683310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.683310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.683310 (E_RNA) where: Base-Base interactions energy: -166.209 where: short stacking energy: -68.676 Base-Backbone interact. energy: -0.645 local terms energy: -103.829564 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -22.530 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -237.361327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.361327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.361327 (E_RNA) where: Base-Base interactions energy: -140.050 where: short stacking energy: -73.414 Base-Backbone interact. energy: -0.974 local terms energy: -96.337354 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -132.311604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.311604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.311604 (E_RNA) where: Base-Base interactions energy: -61.867 where: short stacking energy: -42.011 Base-Backbone interact. energy: 1.207 local terms energy: -71.652353 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -5.365 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -116.858528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.858528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.858528 (E_RNA) where: Base-Base interactions energy: -49.197 where: short stacking energy: -30.141 Base-Backbone interact. energy: -0.305 local terms energy: -67.357187 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -117.987483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.987483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.987483 (E_RNA) where: Base-Base interactions energy: -47.922 where: short stacking energy: -27.907 Base-Backbone interact. energy: -0.627 local terms energy: -69.437629 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -399.065751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.065751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.065751 (E_RNA) where: Base-Base interactions energy: -268.248 where: short stacking energy: -122.889 Base-Backbone interact. energy: -0.002 local terms energy: -130.814857 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -352.495978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.495978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.495978 (E_RNA) where: Base-Base interactions energy: -232.554 where: short stacking energy: -95.862 Base-Backbone interact. energy: -0.296 local terms energy: -119.645398 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -31.322 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -386.952202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.952202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.952202 (E_RNA) where: Base-Base interactions energy: -261.434 where: short stacking energy: -116.244 Base-Backbone interact. energy: -1.361 local terms energy: -124.156930 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -34.552 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -332.149245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.149245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.149245 (E_RNA) where: Base-Base interactions energy: -232.374 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.461 local terms energy: -99.313605 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -22.227 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: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -322.253742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.253742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.253742 (E_RNA) where: Base-Base interactions energy: -208.835 where: short stacking energy: -84.009 Base-Backbone interact. energy: -0.194 local terms energy: -113.223912 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -268.893642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.893642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.893642 (E_RNA) where: Base-Base interactions energy: -164.497 where: short stacking energy: -79.445 Base-Backbone interact. energy: -0.348 local terms energy: -104.048175 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -255.726893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.726893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.726893 (E_RNA) where: Base-Base interactions energy: -164.054 where: short stacking energy: -86.364 Base-Backbone interact. energy: -0.058 local terms energy: -91.614845 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -19.120 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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -128.426498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.426498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.426498 (E_RNA) where: Base-Base interactions energy: -62.147 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.316 local terms energy: -65.963119 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -12.518 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: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -111.108959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.108959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.108959 (E_RNA) where: Base-Base interactions energy: -40.179 where: short stacking energy: -40.004 Base-Backbone interact. energy: 2.138 local terms energy: -73.067160 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -3.812 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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -110.970604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.970604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.970604 (E_RNA) where: Base-Base interactions energy: -36.479 where: short stacking energy: -36.479 Base-Backbone interact. energy: -0.105 local terms energy: -74.386294 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -397.639673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.639673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.639673 (E_RNA) where: Base-Base interactions energy: -265.350 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.004 local terms energy: -132.286248 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -348.009234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.009234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.009234 (E_RNA) where: Base-Base interactions energy: -231.878 where: short stacking energy: -93.196 Base-Backbone interact. energy: -0.327 local terms energy: -115.804597 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -28.962 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -382.826373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.826373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.826373 (E_RNA) where: Base-Base interactions energy: -254.403 where: short stacking energy: -116.203 Base-Backbone interact. energy: -1.168 local terms energy: -127.255793 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -34.592 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -334.812221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.812221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.812221 (E_RNA) where: Base-Base interactions energy: -225.219 where: short stacking energy: -99.086 Base-Backbone interact. energy: -0.025 local terms energy: -109.568456 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -323.860037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.860037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.860037 (E_RNA) where: Base-Base interactions energy: -209.543 where: short stacking energy: -87.033 Base-Backbone interact. energy: -0.167 local terms energy: -114.149814 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -29.732 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -270.524148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.524148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.524148 (E_RNA) where: Base-Base interactions energy: -169.571 where: short stacking energy: -79.575 Base-Backbone interact. energy: -1.633 local terms energy: -99.319886 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -22.841 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -262.358119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.358119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.358119 (E_RNA) where: Base-Base interactions energy: -162.352 where: short stacking energy: -77.276 Base-Backbone interact. energy: -0.378 local terms energy: -99.628434 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -126.963436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.963436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.963436 (E_RNA) where: Base-Base interactions energy: -52.146 where: short stacking energy: -34.071 Base-Backbone interact. energy: -0.923 local terms energy: -73.893933 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: 0.532 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: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -113.671005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.671005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.671005 (E_RNA) where: Base-Base interactions energy: -39.830 where: short stacking energy: -39.830 Base-Backbone interact. energy: -0.205 local terms energy: -73.635988 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -98.961771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.961771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.961771 (E_RNA) where: Base-Base interactions energy: -43.069 where: short stacking energy: -35.174 Base-Backbone interact. energy: -1.177 local terms energy: -54.715365 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: 0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -392.976226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.976226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.976226 (E_RNA) where: Base-Base interactions energy: -271.132 where: short stacking energy: -122.287 Base-Backbone interact. energy: -0.122 local terms energy: -121.721628 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -37.183 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -374.570943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.570943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.570943 (E_RNA) where: Base-Base interactions energy: -258.658 where: short stacking energy: -105.875 Base-Backbone interact. energy: -0.488 local terms energy: -115.425795 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -336.536174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.536174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.536174 (E_RNA) where: Base-Base interactions energy: -231.854 where: short stacking energy: -92.623 Base-Backbone interact. energy: -0.760 local terms energy: -103.922251 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -347.429615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.429615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.429615 (E_RNA) where: Base-Base interactions energy: -237.654 where: short stacking energy: -90.229 Base-Backbone interact. energy: -0.172 local terms energy: -109.604284 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -24.269 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: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -316.532536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.532536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.532536 (E_RNA) where: Base-Base interactions energy: -217.950 where: short stacking energy: -89.391 Base-Backbone interact. energy: -0.606 local terms energy: -97.976569 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -290.296053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.296053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.296053 (E_RNA) where: Base-Base interactions energy: -187.265 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.071 local terms energy: -102.960557 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -239.589304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.589304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.589304 (E_RNA) where: Base-Base interactions energy: -151.001 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.269 local terms energy: -88.319505 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -120.458243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.458243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.458243 (E_RNA) where: Base-Base interactions energy: -59.403 where: short stacking energy: -32.644 Base-Backbone interact. energy: -0.207 local terms energy: -60.848402 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -9.390 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -115.383704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.383704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.383704 (E_RNA) where: Base-Base interactions energy: -45.322 where: short stacking energy: -39.896 Base-Backbone interact. energy: -0.624 local terms energy: -69.438569 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -6.802 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: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -109.709961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.709961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.709961 (E_RNA) where: Base-Base interactions energy: -42.286 where: short stacking energy: -39.338 Base-Backbone interact. energy: -0.197 local terms energy: -67.226828 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -3.275 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -389.564131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.564131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.564131 (E_RNA) where: Base-Base interactions energy: -263.468 where: short stacking energy: -120.201 Base-Backbone interact. energy: -0.297 local terms energy: -125.799077 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -34.922 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -388.024534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.024534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.024534 (E_RNA) where: Base-Base interactions energy: -267.225 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.745 local terms energy: -120.054735 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -351.145986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.145986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.145986 (E_RNA) where: Base-Base interactions energy: -241.834 where: short stacking energy: -95.331 Base-Backbone interact. energy: -0.236 local terms energy: -109.076068 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -314.520099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.520099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.520099 (E_RNA) where: Base-Base interactions energy: -217.382 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.443 local terms energy: -96.694653 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -306.447345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.447345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.447345 (E_RNA) where: Base-Base interactions energy: -199.703 where: short stacking energy: -93.161 Base-Backbone interact. energy: -0.259 local terms energy: -106.485578 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -265.213506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.213506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.213506 (E_RNA) where: Base-Base interactions energy: -172.982 where: short stacking energy: -84.086 Base-Backbone interact. energy: -1.513 local terms energy: -90.718219 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -261.086824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.086824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.086824 (E_RNA) where: Base-Base interactions energy: -158.536 where: short stacking energy: -77.893 Base-Backbone interact. energy: -0.324 local terms energy: -102.226924 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -19.704 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -118.681479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.681479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.681479 (E_RNA) where: Base-Base interactions energy: -56.296 where: short stacking energy: -37.853 Base-Backbone interact. energy: -0.587 local terms energy: -61.799234 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -11.366 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -115.078501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.078501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.078501 (E_RNA) where: Base-Base interactions energy: -47.559 where: short stacking energy: -47.538 Base-Backbone interact. energy: 2.039 local terms energy: -69.559310 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -112.134069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.134069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.134069 (E_RNA) where: Base-Base interactions energy: -42.861 where: short stacking energy: -35.960 Base-Backbone interact. energy: -0.457 local terms energy: -68.815132 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -397.818351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.818351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.818351 (E_RNA) where: Base-Base interactions energy: -272.874 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.000 local terms energy: -124.944264 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -368.706587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.706587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.706587 (E_RNA) where: Base-Base interactions energy: -251.456 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.478 local terms energy: -116.772169 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -373.431411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.431411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.431411 (E_RNA) where: Base-Base interactions energy: -255.365 where: short stacking energy: -108.303 Base-Backbone interact. energy: 0.717 local terms energy: -118.783493 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -307.923923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.923923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.923923 (E_RNA) where: Base-Base interactions energy: -203.312 where: short stacking energy: -89.997 Base-Backbone interact. energy: -0.035 local terms energy: -104.576721 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -338.122624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.122624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.122624 (E_RNA) where: Base-Base interactions energy: -231.158 where: short stacking energy: -81.823 Base-Backbone interact. energy: -1.192 local terms energy: -105.773538 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -275.858753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.858753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.858753 (E_RNA) where: Base-Base interactions energy: -171.673 where: short stacking energy: -84.826 Base-Backbone interact. energy: -0.255 local terms energy: -103.930751 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -266.093570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.093570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.093570 (E_RNA) where: Base-Base interactions energy: -167.433 where: short stacking energy: -81.736 Base-Backbone interact. energy: -1.496 local terms energy: -97.164544 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -127.681239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.681239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.681239 (E_RNA) where: Base-Base interactions energy: -45.413 where: short stacking energy: -45.014 Base-Backbone interact. energy: 0.434 local terms energy: -82.701555 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -12.682 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -122.333737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.333737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.333737 (E_RNA) where: Base-Base interactions energy: -46.464 where: short stacking energy: -42.965 Base-Backbone interact. energy: -1.624 local terms energy: -74.245723 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -117.955277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.955277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.955277 (E_RNA) where: Base-Base interactions energy: -43.141 where: short stacking energy: -34.953 Base-Backbone interact. energy: 0.075 local terms energy: -74.889408 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -390.416047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.416047 (E_RNA) where: Base-Base interactions energy: -267.728 where: short stacking energy: -122.613 Base-Backbone interact. energy: -0.421 local terms energy: -122.267439 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -38.253 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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -369.739059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.739059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.739059 (E_RNA) where: Base-Base interactions energy: -253.688 where: short stacking energy: -111.591 Base-Backbone interact. energy: -0.296 local terms energy: -115.754610 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -378.213231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.213231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.213231 (E_RNA) where: Base-Base interactions energy: -263.956 where: short stacking energy: -114.330 Base-Backbone interact. energy: -0.178 local terms energy: -114.079045 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -305.247842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.247842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.247842 (E_RNA) where: Base-Base interactions energy: -198.653 where: short stacking energy: -85.929 Base-Backbone interact. energy: -0.199 local terms energy: -106.395842 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -329.876890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.876890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.876890 (E_RNA) where: Base-Base interactions energy: -229.319 where: short stacking energy: -84.991 Base-Backbone interact. energy: -0.490 local terms energy: -100.067050 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -291.285496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.285496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.285496 (E_RNA) where: Base-Base interactions energy: -188.123 where: short stacking energy: -90.019 Base-Backbone interact. energy: -0.198 local terms energy: -102.964837 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -29.661 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -261.954308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.954308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.954308 (E_RNA) where: Base-Base interactions energy: -176.308 where: short stacking energy: -72.982 Base-Backbone interact. energy: -0.958 local terms energy: -84.687515 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -127.692979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.692979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.692979 (E_RNA) where: Base-Base interactions energy: -46.057 where: short stacking energy: -46.057 Base-Backbone interact. energy: -0.055 local terms energy: -81.581332 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -125.511925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.511925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.511925 (E_RNA) where: Base-Base interactions energy: -53.312 where: short stacking energy: -30.092 Base-Backbone interact. energy: -0.560 local terms energy: -71.639989 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -10.385 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: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -94.859310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.859310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.859310 (E_RNA) where: Base-Base interactions energy: -37.456 where: short stacking energy: -20.804 Base-Backbone interact. energy: -1.707 local terms energy: -55.696119 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: 3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -398.542547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.542547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.542547 (E_RNA) where: Base-Base interactions energy: -276.279 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.001 local terms energy: -122.263126 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -39.637 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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -389.664600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.664600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.664600 (E_RNA) where: Base-Base interactions energy: -264.576 where: short stacking energy: -117.942 Base-Backbone interact. energy: -0.003 local terms energy: -125.086068 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -360.508056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.508056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.508056 (E_RNA) where: Base-Base interactions energy: -249.256 where: short stacking energy: -107.392 Base-Backbone interact. energy: -0.025 local terms energy: -111.227120 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -31.316 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: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -340.540444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.540444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.540444 (E_RNA) where: Base-Base interactions energy: -227.262 where: short stacking energy: -84.461 Base-Backbone interact. energy: 0.353 local terms energy: -113.631088 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -283.450737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.450737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.450737 (E_RNA) where: Base-Base interactions energy: -183.276 where: short stacking energy: -83.529 Base-Backbone interact. energy: -0.108 local terms energy: -100.067034 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -20.934 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: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -285.935604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.935604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.935604 (E_RNA) where: Base-Base interactions energy: -203.896 where: short stacking energy: -89.875 Base-Backbone interact. energy: -0.202 local terms energy: -81.837675 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -272.938105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.938105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.938105 (E_RNA) where: Base-Base interactions energy: -171.080 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.051 local terms energy: -101.807063 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -131.156080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.156080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.156080 (E_RNA) where: Base-Base interactions energy: -51.736 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.090 local terms energy: -79.329927 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -107.679203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.679203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.679203 (E_RNA) where: Base-Base interactions energy: -45.313 where: short stacking energy: -34.047 Base-Backbone interact. energy: -0.489 local terms energy: -61.878081 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -13.138 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: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -107.096214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.096214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.096214 (E_RNA) where: Base-Base interactions energy: -30.436 where: short stacking energy: -28.747 Base-Backbone interact. energy: -0.878 local terms energy: -75.782245 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -4.645 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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -394.441009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.441009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.441009 (E_RNA) where: Base-Base interactions energy: -272.866 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.122 local terms energy: -121.452092 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -35.318 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -379.509591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.509591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.509591 (E_RNA) where: Base-Base interactions energy: -255.719 where: short stacking energy: -115.269 Base-Backbone interact. energy: -0.006 local terms energy: -123.785005 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -35.002 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: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -337.191037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.191037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.191037 (E_RNA) where: Base-Base interactions energy: -226.196 where: short stacking energy: -99.363 Base-Backbone interact. energy: -0.223 local terms energy: -110.772323 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -336.694208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.694208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.694208 (E_RNA) where: Base-Base interactions energy: -233.953 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.074 local terms energy: -102.667977 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -283.135522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.135522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.135522 (E_RNA) where: Base-Base interactions energy: -178.733 where: short stacking energy: -85.943 Base-Backbone interact. energy: -0.107 local terms energy: -104.294831 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -24.332 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: 116 Temperature: 1.150000 Total energy: -312.439038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.439038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.439038 (E_RNA) where: Base-Base interactions energy: -214.224 where: short stacking energy: -84.799 Base-Backbone interact. energy: 1.623 local terms energy: -99.837937 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -275.450657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.450657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.450657 (E_RNA) where: Base-Base interactions energy: -175.491 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.246 local terms energy: -99.713815 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -23.360 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -147.814231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.814231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.814231 (E_RNA) where: Base-Base interactions energy: -69.719 where: short stacking energy: -26.999 Base-Backbone interact. energy: -0.404 local terms energy: -77.691614 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: 0.815 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: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -118.769630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.769630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.769630 (E_RNA) where: Base-Base interactions energy: -45.488 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.301 local terms energy: -72.981063 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -122.687594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.687594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.687594 (E_RNA) where: Base-Base interactions energy: -49.539 where: short stacking energy: -38.990 Base-Backbone interact. energy: -0.325 local terms energy: -72.823953 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -391.154204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.154204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.154204 (E_RNA) where: Base-Base interactions energy: -268.167 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.510 local terms energy: -122.476472 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -382.140116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.140116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.140116 (E_RNA) where: Base-Base interactions energy: -248.537 where: short stacking energy: -110.694 Base-Backbone interact. energy: -0.846 local terms energy: -132.757632 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -34.460 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -353.861983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.861983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.861983 (E_RNA) where: Base-Base interactions energy: -247.284 where: short stacking energy: -99.752 Base-Backbone interact. energy: 0.061 local terms energy: -106.639304 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -345.699327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.699327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.699327 (E_RNA) where: Base-Base interactions energy: -233.216 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.016 local terms energy: -112.467876 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -284.810850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.810850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.810850 (E_RNA) where: Base-Base interactions energy: -181.926 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.132 local terms energy: -102.753118 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -311.130556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.130556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.130556 (E_RNA) where: Base-Base interactions energy: -224.395 where: short stacking energy: -79.286 Base-Backbone interact. energy: 1.455 local terms energy: -88.190498 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -287.064922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.064922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.064922 (E_RNA) where: Base-Base interactions energy: -181.235 where: short stacking energy: -97.463 Base-Backbone interact. energy: 2.332 local terms energy: -108.162127 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -115.904449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.904449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.904449 (E_RNA) where: Base-Base interactions energy: -40.463 where: short stacking energy: -39.741 Base-Backbone interact. energy: -0.316 local terms energy: -75.125979 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -117.148897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.148897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.148897 (E_RNA) where: Base-Base interactions energy: -52.719 where: short stacking energy: -33.967 Base-Backbone interact. energy: -0.298 local terms energy: -64.132068 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: 4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -122.845807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.845807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.845807 (E_RNA) where: Base-Base interactions energy: -45.610 where: short stacking energy: -22.814 Base-Backbone interact. energy: -1.275 local terms energy: -75.961101 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -1.103 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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -388.390660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.390660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.390660 (E_RNA) where: Base-Base interactions energy: -253.584 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.161 local terms energy: -134.645487 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -37.002 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -389.990001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.990001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.990001 (E_RNA) where: Base-Base interactions energy: -268.131 where: short stacking energy: -128.328 Base-Backbone interact. energy: -0.629 local terms energy: -121.230218 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -37.194 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -344.752064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.752064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.752064 (E_RNA) where: Base-Base interactions energy: -240.346 where: short stacking energy: -98.023 Base-Backbone interact. energy: -0.077 local terms energy: -104.329583 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -24.161 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: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -340.100777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.100777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.100777 (E_RNA) where: Base-Base interactions energy: -230.313 where: short stacking energy: -93.543 Base-Backbone interact. energy: -0.797 local terms energy: -108.991365 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -308.180540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.180540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.180540 (E_RNA) where: Base-Base interactions energy: -215.242 where: short stacking energy: -87.949 Base-Backbone interact. energy: -0.816 local terms energy: -92.122786 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -292.811663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.811663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.811663 (E_RNA) where: Base-Base interactions energy: -190.258 where: short stacking energy: -85.085 Base-Backbone interact. energy: -0.101 local terms energy: -102.452481 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -266.547906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.547906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.547906 (E_RNA) where: Base-Base interactions energy: -176.011 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.101 local terms energy: -90.435561 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -125.619585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.619585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.619585 (E_RNA) where: Base-Base interactions energy: -47.704 where: short stacking energy: -41.859 Base-Backbone interact. energy: -0.106 local terms energy: -77.809884 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -115.540800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.540800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.540800 (E_RNA) where: Base-Base interactions energy: -45.785 where: short stacking energy: -37.898 Base-Backbone interact. energy: -0.184 local terms energy: -69.571977 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -119.435266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.435266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.435266 (E_RNA) where: Base-Base interactions energy: -60.147 where: short stacking energy: -35.408 Base-Backbone interact. energy: -0.863 local terms energy: -58.424659 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -395.296389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.296389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.296389 (E_RNA) where: Base-Base interactions energy: -267.455 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.593 local terms energy: -127.248771 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -36.598 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: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -382.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.926802 (E_RNA) where: Base-Base interactions energy: -264.568 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.009 local terms energy: -118.349428 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -349.521568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.521568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.521568 (E_RNA) where: Base-Base interactions energy: -247.458 where: short stacking energy: -101.573 Base-Backbone interact. energy: 0.672 local terms energy: -102.734935 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -332.704711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.704711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.704711 (E_RNA) where: Base-Base interactions energy: -221.598 where: short stacking energy: -96.780 Base-Backbone interact. energy: -0.098 local terms energy: -111.009142 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -331.908305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.908305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.908305 (E_RNA) where: Base-Base interactions energy: -217.143 where: short stacking energy: -95.697 Base-Backbone interact. energy: -1.005 local terms energy: -113.760366 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -244.366279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.366279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.366279 (E_RNA) where: Base-Base interactions energy: -145.808 where: short stacking energy: -67.704 Base-Backbone interact. energy: -0.419 local terms energy: -98.139332 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -16.359 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: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -282.755957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.755957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.755957 (E_RNA) where: Base-Base interactions energy: -190.039 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.229 local terms energy: -92.488077 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -21.519 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -167.552362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.552362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.552362 (E_RNA) where: Base-Base interactions energy: -90.966 where: short stacking energy: -41.170 Base-Backbone interact. energy: 0.652 local terms energy: -77.238144 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -112.942295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.942295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.942295 (E_RNA) where: Base-Base interactions energy: -41.485 where: short stacking energy: -38.217 Base-Backbone interact. energy: 0.284 local terms energy: -71.741227 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -2.314 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: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -113.347305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.347305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.347305 (E_RNA) where: Base-Base interactions energy: -35.325 where: short stacking energy: -35.325 Base-Backbone interact. energy: -0.454 local terms energy: -77.568125 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -6.999 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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -390.859905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.859905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.859905 (E_RNA) where: Base-Base interactions energy: -267.691 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.514 local terms energy: -122.654047 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -38.860 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: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -380.867153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.867153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.867153 (E_RNA) where: Base-Base interactions energy: -258.420 where: short stacking energy: -114.098 Base-Backbone interact. energy: -0.469 local terms energy: -121.978335 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -320.490134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.490134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.490134 (E_RNA) where: Base-Base interactions energy: -219.056 where: short stacking energy: -94.002 Base-Backbone interact. energy: 0.958 local terms energy: -102.392041 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -336.534172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.534172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.534172 (E_RNA) where: Base-Base interactions energy: -227.479 where: short stacking energy: -101.537 Base-Backbone interact. energy: -0.168 local terms energy: -108.887860 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.846 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -340.400276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.400276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.400276 (E_RNA) where: Base-Base interactions energy: -238.602 where: short stacking energy: -93.630 Base-Backbone interact. energy: -0.145 local terms energy: -101.653359 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -238.727371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.727371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.727371 (E_RNA) where: Base-Base interactions energy: -142.567 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.207 local terms energy: -95.953282 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -14.923 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -263.412481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.412481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.412481 (E_RNA) where: Base-Base interactions energy: -172.413 where: short stacking energy: -72.612 Base-Backbone interact. energy: -0.420 local terms energy: -90.580181 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -16.458 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -137.254700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.254700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.254700 (E_RNA) where: Base-Base interactions energy: -58.732 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.584 local terms energy: -77.938617 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.114 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -106.876345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.876345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.876345 (E_RNA) where: Base-Base interactions energy: -38.519 where: short stacking energy: -35.834 Base-Backbone interact. energy: -0.304 local terms energy: -68.053034 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -114.983995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.983995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.983995 (E_RNA) where: Base-Base interactions energy: -41.781 where: short stacking energy: -41.781 Base-Backbone interact. energy: -0.229 local terms energy: -72.974852 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -8.725 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: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -384.996430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.996430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.996430 (E_RNA) where: Base-Base interactions energy: -261.779 where: short stacking energy: -120.482 Base-Backbone interact. energy: -0.871 local terms energy: -122.345939 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -36.438 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -387.428453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.428453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.428453 (E_RNA) where: Base-Base interactions energy: -265.984 where: short stacking energy: -118.188 Base-Backbone interact. energy: -0.012 local terms energy: -121.432308 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -349.828077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.828077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.828077 (E_RNA) where: Base-Base interactions energy: -231.338 where: short stacking energy: -105.885 Base-Backbone interact. energy: -1.022 local terms energy: -117.467622 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -342.330169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.330169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.330169 (E_RNA) where: Base-Base interactions energy: -236.066 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.114 local terms energy: -106.150546 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -343.544752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.544752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.544752 (E_RNA) where: Base-Base interactions energy: -228.904 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.197 local terms energy: -114.443879 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -267.276884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.276884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.276884 (E_RNA) where: Base-Base interactions energy: -168.705 where: short stacking energy: -77.780 Base-Backbone interact. energy: -1.208 local terms energy: -97.363508 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -17.803 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -244.056437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.056437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.056437 (E_RNA) where: Base-Base interactions energy: -151.103 where: short stacking energy: -66.077 Base-Backbone interact. energy: 0.085 local terms energy: -93.038180 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -121.325926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.325926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.325926 (E_RNA) where: Base-Base interactions energy: -61.072 where: short stacking energy: -45.392 Base-Backbone interact. energy: -0.162 local terms energy: -60.091844 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -118.342908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.342908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.342908 (E_RNA) where: Base-Base interactions energy: -44.470 where: short stacking energy: -36.613 Base-Backbone interact. energy: -0.171 local terms energy: -73.701880 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -11.058 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: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -111.668039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.668039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.668039 (E_RNA) where: Base-Base interactions energy: -49.610 where: short stacking energy: -48.386 Base-Backbone interact. energy: -0.130 local terms energy: -61.927638 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -399.867884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.867884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.867884 (E_RNA) where: Base-Base interactions energy: -268.358 where: short stacking energy: -123.049 Base-Backbone interact. energy: -0.477 local terms energy: -131.032849 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -37.334 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -383.072958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.072958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.072958 (E_RNA) where: Base-Base interactions energy: -259.068 where: short stacking energy: -117.986 Base-Backbone interact. energy: -0.216 local terms energy: -123.788562 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -35.134 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -365.254003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.254003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.254003 (E_RNA) where: Base-Base interactions energy: -262.642 where: short stacking energy: -106.646 Base-Backbone interact. energy: -0.509 local terms energy: -102.103625 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -29.297 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -352.343834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.343834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.343834 (E_RNA) where: Base-Base interactions energy: -242.236 where: short stacking energy: -96.371 Base-Backbone interact. energy: -0.093 local terms energy: -110.014417 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -322.656727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.656727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.656727 (E_RNA) where: Base-Base interactions energy: -216.059 where: short stacking energy: -93.745 Base-Backbone interact. energy: -0.407 local terms energy: -106.190535 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -265.405798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.405798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.405798 (E_RNA) where: Base-Base interactions energy: -173.578 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.111 local terms energy: -91.716403 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -22.961 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: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -260.311844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.311844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.311844 (E_RNA) where: Base-Base interactions energy: -162.116 where: short stacking energy: -79.837 Base-Backbone interact. energy: -0.117 local terms energy: -98.078728 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -116.346599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.346599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.346599 (E_RNA) where: Base-Base interactions energy: -40.040 where: short stacking energy: -39.134 Base-Backbone interact. energy: 0.008 local terms energy: -76.314998 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -142.095672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.095672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.095672 (E_RNA) where: Base-Base interactions energy: -64.870 where: short stacking energy: -37.861 Base-Backbone interact. energy: -1.287 local terms energy: -75.937909 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -10.533 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -121.258583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.258583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.258583 (E_RNA) where: Base-Base interactions energy: -49.810 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.431 local terms energy: -71.018490 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: 1.460 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: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -385.758757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.758757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.758757 (E_RNA) where: Base-Base interactions energy: -262.822 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.117 local terms energy: -122.820071 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -363.088391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.088391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.088391 (E_RNA) where: Base-Base interactions energy: -258.784 where: short stacking energy: -96.229 Base-Backbone interact. energy: -0.376 local terms energy: -103.928799 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -378.380558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.380558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.380558 (E_RNA) where: Base-Base interactions energy: -251.335 where: short stacking energy: -115.875 Base-Backbone interact. energy: -0.001 local terms energy: -127.044020 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -334.576846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.576846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.576846 (E_RNA) where: Base-Base interactions energy: -227.635 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.075 local terms energy: -106.867154 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -32.123 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -343.757175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.757175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.757175 (E_RNA) where: Base-Base interactions energy: -233.958 where: short stacking energy: -103.847 Base-Backbone interact. energy: -0.092 local terms energy: -109.707496 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -262.250634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.250634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.250634 (E_RNA) where: Base-Base interactions energy: -167.524 where: short stacking energy: -77.193 Base-Backbone interact. energy: -0.124 local terms energy: -94.603039 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -262.567183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.567183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.567183 (E_RNA) where: Base-Base interactions energy: -168.924 where: short stacking energy: -84.347 Base-Backbone interact. energy: -0.552 local terms energy: -93.091042 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -17.337 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -126.361823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.361823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.361823 (E_RNA) where: Base-Base interactions energy: -57.513 where: short stacking energy: -38.577 Base-Backbone interact. energy: -0.542 local terms energy: -68.306947 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -129.514140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.514140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.514140 (E_RNA) where: Base-Base interactions energy: -54.554 where: short stacking energy: -39.070 Base-Backbone interact. energy: -0.661 local terms energy: -74.299540 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -10.017 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: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -111.039807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.039807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.039807 (E_RNA) where: Base-Base interactions energy: -48.278 where: short stacking energy: -48.278 Base-Backbone interact. energy: 3.235 local terms energy: -65.997149 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -373.052619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.052619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.052619 (E_RNA) where: Base-Base interactions energy: -255.683 where: short stacking energy: -108.253 Base-Backbone interact. energy: -0.094 local terms energy: -117.275312 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -389.032287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.032287 (E_RNA) where: Base-Base interactions energy: -265.784 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.308 local terms energy: -122.940911 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -376.032752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.032752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.032752 (E_RNA) where: Base-Base interactions energy: -268.880 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.863 local terms energy: -106.290290 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -341.485533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.485533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.485533 (E_RNA) where: Base-Base interactions energy: -228.256 where: short stacking energy: -98.475 Base-Backbone interact. energy: 0.410 local terms energy: -113.638816 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -323.546235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.546235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.546235 (E_RNA) where: Base-Base interactions energy: -222.545 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.053 local terms energy: -100.948309 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -277.681773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.681773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.681773 (E_RNA) where: Base-Base interactions energy: -171.283 where: short stacking energy: -82.953 Base-Backbone interact. energy: 2.099 local terms energy: -108.498492 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -266.204183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.204183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.204183 (E_RNA) where: Base-Base interactions energy: -174.317 where: short stacking energy: -81.158 Base-Backbone interact. energy: 0.717 local terms energy: -92.604829 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -21.082 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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -134.268678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.268678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.268678 (E_RNA) where: Base-Base interactions energy: -56.514 where: short stacking energy: -43.748 Base-Backbone interact. energy: 0.877 local terms energy: -78.631410 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -143.892058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.892058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.892058 (E_RNA) where: Base-Base interactions energy: -69.741 where: short stacking energy: -44.126 Base-Backbone interact. energy: -1.038 local terms energy: -73.112788 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -9.947 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -116.056162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.056162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.056162 (E_RNA) where: Base-Base interactions energy: -46.095 where: short stacking energy: -46.080 Base-Backbone interact. energy: -0.082 local terms energy: -69.878972 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -1.697 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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -367.613205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.613205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.613205 (E_RNA) where: Base-Base interactions energy: -247.881 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.098 local terms energy: -119.634801 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -26.183 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -376.406639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.406639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.406639 (E_RNA) where: Base-Base interactions energy: -256.899 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.011 local terms energy: -119.496428 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -372.167214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.167214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.167214 (E_RNA) where: Base-Base interactions energy: -255.104 where: short stacking energy: -106.695 Base-Backbone interact. energy: -0.070 local terms energy: -116.993316 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -335.400407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.400407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400407 (E_RNA) where: Base-Base interactions energy: -222.244 where: short stacking energy: -90.946 Base-Backbone interact. energy: -0.316 local terms energy: -112.840003 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -332.182082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.182082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.182082 (E_RNA) where: Base-Base interactions energy: -224.095 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.738 local terms energy: -107.349892 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -281.098294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.098294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.098294 (E_RNA) where: Base-Base interactions energy: -182.657 where: short stacking energy: -84.353 Base-Backbone interact. energy: -0.032 local terms energy: -98.408866 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -261.506506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.506506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.506506 (E_RNA) where: Base-Base interactions energy: -166.603 where: short stacking energy: -72.657 Base-Backbone interact. energy: -0.219 local terms energy: -94.684997 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -25.484 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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -119.214260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.214260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.214260 (E_RNA) where: Base-Base interactions energy: -42.351 where: short stacking energy: -31.685 Base-Backbone interact. energy: 1.019 local terms energy: -77.882209 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -15.627 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: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -114.431000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.431000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.431000 (E_RNA) where: Base-Base interactions energy: -44.590 where: short stacking energy: -37.781 Base-Backbone interact. energy: -0.327 local terms energy: -69.514383 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -97.095082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.095082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.095082 (E_RNA) where: Base-Base interactions energy: -31.324 where: short stacking energy: -22.815 Base-Backbone interact. energy: -0.411 local terms energy: -65.359542 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -386.114599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.114599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.114599 (E_RNA) where: Base-Base interactions energy: -264.338 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.042 local terms energy: -121.734380 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -31.442 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -359.096321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.096321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.096321 (E_RNA) where: Base-Base interactions energy: -241.611 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.205 local terms energy: -117.280002 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -27.686 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -384.473122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.473122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.473122 (E_RNA) where: Base-Base interactions energy: -261.785 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.060 local terms energy: -122.628365 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -341.751714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.751714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.751714 (E_RNA) where: Base-Base interactions energy: -237.815 where: short stacking energy: -90.312 Base-Backbone interact. energy: -0.024 local terms energy: -103.913027 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -27.383 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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -292.925206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.925206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.925206 (E_RNA) where: Base-Base interactions energy: -179.409 where: short stacking energy: -90.975 Base-Backbone interact. energy: -0.182 local terms energy: -113.334935 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -321.658290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.658290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.658290 (E_RNA) where: Base-Base interactions energy: -235.137 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.484 local terms energy: -86.037209 where: bonds (distance) C4'-P energy: -10.307 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -256.139795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.139795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.139795 (E_RNA) where: Base-Base interactions energy: -162.997 where: short stacking energy: -74.757 Base-Backbone interact. energy: -0.121 local terms energy: -93.022410 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -112.736888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.736888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.736888 (E_RNA) where: Base-Base interactions energy: -45.417 where: short stacking energy: -33.309 Base-Backbone interact. energy: -1.584 local terms energy: -65.735998 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: 2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -104.695541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.695541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.695541 (E_RNA) where: Base-Base interactions energy: -24.254 where: short stacking energy: -24.154 Base-Backbone interact. energy: -0.226 local terms energy: -80.215662 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.888 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -114.636330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.636330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.636330 (E_RNA) where: Base-Base interactions energy: -42.573 where: short stacking energy: -38.317 Base-Backbone interact. energy: -0.182 local terms energy: -71.880978 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -1.886 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -388.555016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.555016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.555016 (E_RNA) where: Base-Base interactions energy: -269.404 where: short stacking energy: -126.118 Base-Backbone interact. energy: -0.192 local terms energy: -118.958662 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -381.974738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.974738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.974738 (E_RNA) where: Base-Base interactions energy: -261.242 where: short stacking energy: -124.372 Base-Backbone interact. energy: -0.225 local terms energy: -120.508411 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -347.055391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.055391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.055391 (E_RNA) where: Base-Base interactions energy: -235.756 where: short stacking energy: -91.165 Base-Backbone interact. energy: -0.739 local terms energy: -110.559599 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -359.033615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.033615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.033615 (E_RNA) where: Base-Base interactions energy: -239.785 where: short stacking energy: -96.976 Base-Backbone interact. energy: 1.324 local terms energy: -120.572110 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -296.382787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.382787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.382787 (E_RNA) where: Base-Base interactions energy: -193.296 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.037 local terms energy: -103.049860 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -323.603562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.603562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.603562 (E_RNA) where: Base-Base interactions energy: -225.154 where: short stacking energy: -90.366 Base-Backbone interact. energy: -0.303 local terms energy: -98.146211 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -21.713 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -245.979800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.979800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.979800 (E_RNA) where: Base-Base interactions energy: -160.589 where: short stacking energy: -78.767 Base-Backbone interact. energy: 0.896 local terms energy: -86.287745 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -18.066 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -133.631425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.631425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.631425 (E_RNA) where: Base-Base interactions energy: -57.509 where: short stacking energy: -53.606 Base-Backbone interact. energy: -0.358 local terms energy: -75.763989 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -121.570070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.570070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.570070 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -30.958 Base-Backbone interact. energy: -1.905 local terms energy: -74.553571 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: 3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -112.062807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.062807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.062807 (E_RNA) where: Base-Base interactions energy: -42.382 where: short stacking energy: -38.334 Base-Backbone interact. energy: -1.351 local terms energy: -68.329374 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -393.970193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.970193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.970193 (E_RNA) where: Base-Base interactions energy: -262.130 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.647 local terms energy: -131.193091 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -34.781 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -378.018411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.018411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.018411 (E_RNA) where: Base-Base interactions energy: -253.352 where: short stacking energy: -108.124 Base-Backbone interact. energy: -0.015 local terms energy: -124.651750 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -32.147 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -343.920552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.920552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.920552 (E_RNA) where: Base-Base interactions energy: -241.174 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.062 local terms energy: -102.684953 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -340.296703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.296703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.296703 (E_RNA) where: Base-Base interactions energy: -230.511 where: short stacking energy: -104.705 Base-Backbone interact. energy: -0.007 local terms energy: -109.779238 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -322.834344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.834344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.834344 (E_RNA) where: Base-Base interactions energy: -222.218 where: short stacking energy: -90.721 Base-Backbone interact. energy: -0.171 local terms energy: -100.445119 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -22.723 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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -271.867571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.867571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.867571 (E_RNA) where: Base-Base interactions energy: -173.632 where: short stacking energy: -92.922 Base-Backbone interact. energy: -0.198 local terms energy: -98.037462 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -252.648993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.648993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.648993 (E_RNA) where: Base-Base interactions energy: -155.056 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.093 local terms energy: -97.499721 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -120.140042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.140042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.140042 (E_RNA) where: Base-Base interactions energy: -51.267 where: short stacking energy: -41.735 Base-Backbone interact. energy: 1.905 local terms energy: -70.777930 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -129.961299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.961299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.961299 (E_RNA) where: Base-Base interactions energy: -71.461 where: short stacking energy: -32.429 Base-Backbone interact. energy: 0.191 local terms energy: -58.691203 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -120.121259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.121259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.121259 (E_RNA) where: Base-Base interactions energy: -41.760 where: short stacking energy: -34.497 Base-Backbone interact. energy: -0.517 local terms energy: -77.844893 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -20.989 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: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -393.025091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.025091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.025091 (E_RNA) where: Base-Base interactions energy: -267.504 where: short stacking energy: -122.348 Base-Backbone interact. energy: -0.158 local terms energy: -125.362871 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -378.789735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.789735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.789735 (E_RNA) where: Base-Base interactions energy: -257.536 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.892 local terms energy: -120.361845 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -364.659961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.659961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.659961 (E_RNA) where: Base-Base interactions energy: -246.169 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.018 local terms energy: -118.472976 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -347.219925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.219925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.219925 (E_RNA) where: Base-Base interactions energy: -241.566 where: short stacking energy: -98.487 Base-Backbone interact. energy: -0.281 local terms energy: -105.373029 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -325.333294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.333294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.333294 (E_RNA) where: Base-Base interactions energy: -222.560 where: short stacking energy: -83.781 Base-Backbone interact. energy: 0.461 local terms energy: -103.234031 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -25.750 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -268.399061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.399061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.399061 (E_RNA) where: Base-Base interactions energy: -172.229 where: short stacking energy: -89.639 Base-Backbone interact. energy: -0.931 local terms energy: -95.239327 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -255.424476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.424476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.424476 (E_RNA) where: Base-Base interactions energy: -153.478 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.041 local terms energy: -101.905366 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -26.400 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -147.804154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.804154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.804154 (E_RNA) where: Base-Base interactions energy: -64.321 where: short stacking energy: -42.308 Base-Backbone interact. energy: -1.428 local terms energy: -82.055601 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -9.461 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: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -132.424750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.424750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.424750 (E_RNA) where: Base-Base interactions energy: -60.047 where: short stacking energy: -59.913 Base-Backbone interact. energy: -0.182 local terms energy: -72.195624 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -6.506 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: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -109.428242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.428242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.428242 (E_RNA) where: Base-Base interactions energy: -43.727 where: short stacking energy: -35.209 Base-Backbone interact. energy: -0.882 local terms energy: -64.819167 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -397.620437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.620437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.620437 (E_RNA) where: Base-Base interactions energy: -272.034 where: short stacking energy: -120.170 Base-Backbone interact. energy: -0.025 local terms energy: -125.562036 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -38.963 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -381.026188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.026188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.026188 (E_RNA) where: Base-Base interactions energy: -260.544 where: short stacking energy: -110.632 Base-Backbone interact. energy: -0.003 local terms energy: -120.479586 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -347.050127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.050127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.050127 (E_RNA) where: Base-Base interactions energy: -232.622 where: short stacking energy: -93.207 Base-Backbone interact. energy: -0.205 local terms energy: -114.222811 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -336.934368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.934368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.934368 (E_RNA) where: Base-Base interactions energy: -223.442 where: short stacking energy: -86.932 Base-Backbone interact. energy: -0.712 local terms energy: -112.781036 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -27.681 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -286.117981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.117981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.117981 (E_RNA) where: Base-Base interactions energy: -183.182 where: short stacking energy: -82.390 Base-Backbone interact. energy: -0.067 local terms energy: -102.869246 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -27.981 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -320.048867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.048867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.048867 (E_RNA) where: Base-Base interactions energy: -205.008 where: short stacking energy: -86.124 Base-Backbone interact. energy: 0.062 local terms energy: -115.102907 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -246.739765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.739765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.739765 (E_RNA) where: Base-Base interactions energy: -149.258 where: short stacking energy: -69.335 Base-Backbone interact. energy: -0.585 local terms energy: -96.896657 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -151.343823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.343823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.343823 (E_RNA) where: Base-Base interactions energy: -78.281 where: short stacking energy: -39.053 Base-Backbone interact. energy: -1.643 local terms energy: -71.419455 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -10.710 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -114.532622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.532622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.532622 (E_RNA) where: Base-Base interactions energy: -44.202 where: short stacking energy: -44.202 Base-Backbone interact. energy: -0.743 local terms energy: -69.588415 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -103.726586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.726586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.726586 (E_RNA) where: Base-Base interactions energy: -31.260 where: short stacking energy: -29.024 Base-Backbone interact. energy: -0.126 local terms energy: -72.340211 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -389.462302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.462302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.462302 (E_RNA) where: Base-Base interactions energy: -264.709 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.861 local terms energy: -123.892220 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -348.853704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.853704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.853704 (E_RNA) where: Base-Base interactions energy: -233.091 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.898 local terms energy: -114.864742 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -386.480862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.480862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.480862 (E_RNA) where: Base-Base interactions energy: -260.448 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.097 local terms energy: -125.936256 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -36.561 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -308.123180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.123180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.123180 (E_RNA) where: Base-Base interactions energy: -194.259 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.331 local terms energy: -113.533600 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -320.628891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.628891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.628891 (E_RNA) where: Base-Base interactions energy: -225.026 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.475 local terms energy: -95.127516 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -25.815 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: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -311.702278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.702278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.702278 (E_RNA) where: Base-Base interactions energy: -207.421 where: short stacking energy: -89.549 Base-Backbone interact. energy: 0.526 local terms energy: -104.807015 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -254.380851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.380851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.380851 (E_RNA) where: Base-Base interactions energy: -161.018 where: short stacking energy: -67.170 Base-Backbone interact. energy: -0.924 local terms energy: -92.438502 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -18.910 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -116.952785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.952785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.952785 (E_RNA) where: Base-Base interactions energy: -39.613 where: short stacking energy: -31.084 Base-Backbone interact. energy: -0.438 local terms energy: -76.902509 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -121.629362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.629362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.629362 (E_RNA) where: Base-Base interactions energy: -43.813 where: short stacking energy: -37.661 Base-Backbone interact. energy: -0.098 local terms energy: -77.718383 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -120.837940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.837940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.837940 (E_RNA) where: Base-Base interactions energy: -51.750 where: short stacking energy: -44.099 Base-Backbone interact. energy: -0.662 local terms energy: -68.426610 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -387.843543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.843543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.843543 (E_RNA) where: Base-Base interactions energy: -262.506 where: short stacking energy: -116.035 Base-Backbone interact. energy: 0.419 local terms energy: -125.757212 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -33.919 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -339.410031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.410031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.410031 (E_RNA) where: Base-Base interactions energy: -228.559 where: short stacking energy: -95.552 Base-Backbone interact. energy: 0.044 local terms energy: -110.894461 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -383.327625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.327625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.327625 (E_RNA) where: Base-Base interactions energy: -254.603 where: short stacking energy: -124.348 Base-Backbone interact. energy: -0.003 local terms energy: -128.721579 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -38.047 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -298.704716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.704716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.704716 (E_RNA) where: Base-Base interactions energy: -189.134 where: short stacking energy: -92.388 Base-Backbone interact. energy: -0.738 local terms energy: -108.832527 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -337.421225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.421225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.421225 (E_RNA) where: Base-Base interactions energy: -224.801 where: short stacking energy: -102.587 Base-Backbone interact. energy: -0.668 local terms energy: -111.952011 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -326.636384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.636384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.636384 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.168 local terms energy: -102.677045 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -264.561159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.561159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.561159 (E_RNA) where: Base-Base interactions energy: -169.934 where: short stacking energy: -79.396 Base-Backbone interact. energy: -0.504 local terms energy: -94.123230 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -20.320 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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -131.914546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.914546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.914546 (E_RNA) where: Base-Base interactions energy: -54.701 where: short stacking energy: -40.393 Base-Backbone interact. energy: -0.019 local terms energy: -77.193913 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -112.949435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.949435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.949435 (E_RNA) where: Base-Base interactions energy: -40.929 where: short stacking energy: -37.695 Base-Backbone interact. energy: -0.161 local terms energy: -71.859797 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -99.494515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.494515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.494515 (E_RNA) where: Base-Base interactions energy: -41.043 where: short stacking energy: -35.726 Base-Backbone interact. energy: -0.975 local terms energy: -57.476849 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -0.085 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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -388.005765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.005765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.005765 (E_RNA) where: Base-Base interactions energy: -260.363 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.174 local terms energy: -127.468827 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -37.370 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -378.628170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.628170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.628170 (E_RNA) where: Base-Base interactions energy: -252.615 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.325 local terms energy: -125.688620 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -36.652 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -347.200097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.200097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.200097 (E_RNA) where: Base-Base interactions energy: -231.649 where: short stacking energy: -94.152 Base-Backbone interact. energy: 0.870 local terms energy: -116.420682 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -30.485 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -345.846434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.846434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.846434 (E_RNA) where: Base-Base interactions energy: -230.806 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.535 local terms energy: -114.505717 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -278.076989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.076989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.076989 (E_RNA) where: Base-Base interactions energy: -171.651 where: short stacking energy: -94.472 Base-Backbone interact. energy: -0.507 local terms energy: -105.919137 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -26.406 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -275.374176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.374176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.374176 (E_RNA) where: Base-Base interactions energy: -174.550 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.876 local terms energy: -99.948958 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -21.885 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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -318.130697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.130697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.130697 (E_RNA) where: Base-Base interactions energy: -218.912 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.762 local terms energy: -98.457505 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -162.706868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.706868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.706868 (E_RNA) where: Base-Base interactions energy: -85.123 where: short stacking energy: -49.705 Base-Backbone interact. energy: -0.401 local terms energy: -77.183085 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -115.334403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.334403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.334403 (E_RNA) where: Base-Base interactions energy: -44.689 where: short stacking energy: -33.509 Base-Backbone interact. energy: -0.028 local terms energy: -70.617637 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -6.983 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -104.335906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.335906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335906 (E_RNA) where: Base-Base interactions energy: -42.974 where: short stacking energy: -42.974 Base-Backbone interact. energy: -0.248 local terms energy: -61.114012 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -6.381 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -393.653875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.653875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.653875 (E_RNA) where: Base-Base interactions energy: -266.417 where: short stacking energy: -117.324 Base-Backbone interact. energy: -0.235 local terms energy: -127.002169 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -380.905776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.905776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.905776 (E_RNA) where: Base-Base interactions energy: -259.014 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.722 local terms energy: -121.170304 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -37.190 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -350.762803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.762803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.762803 (E_RNA) where: Base-Base interactions energy: -235.054 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.227 local terms energy: -115.481571 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -341.520801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.520801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.520801 (E_RNA) where: Base-Base interactions energy: -229.023 where: short stacking energy: -94.953 Base-Backbone interact. energy: -0.026 local terms energy: -112.471816 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -287.046609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.046609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.046609 (E_RNA) where: Base-Base interactions energy: -181.977 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.020 local terms energy: -105.049281 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -259.701093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.701093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.701093 (E_RNA) where: Base-Base interactions energy: -173.280 where: short stacking energy: -79.594 Base-Backbone interact. energy: -0.573 local terms energy: -85.847532 where: bonds (distance) C4'-P energy: -9.819 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -304.407797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.407797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.407797 (E_RNA) where: Base-Base interactions energy: -194.881 where: short stacking energy: -86.832 Base-Backbone interact. energy: -0.573 local terms energy: -108.953850 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -166.077731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.077731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.077731 (E_RNA) where: Base-Base interactions energy: -78.328 where: short stacking energy: -51.032 Base-Backbone interact. energy: -1.099 local terms energy: -86.650296 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -14.843 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: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -107.041294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.041294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.041294 (E_RNA) where: Base-Base interactions energy: -33.495 where: short stacking energy: -33.495 Base-Backbone interact. energy: -0.215 local terms energy: -73.331148 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: 2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -115.498257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.498257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.498257 (E_RNA) where: Base-Base interactions energy: -30.157 where: short stacking energy: -29.530 Base-Backbone interact. energy: 0.045 local terms energy: -85.386312 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -391.763442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.763442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.763442 (E_RNA) where: Base-Base interactions energy: -267.663 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.726 local terms energy: -123.374305 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -35.424 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -377.930010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.930010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.930010 (E_RNA) where: Base-Base interactions energy: -253.136 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.142 local terms energy: -124.652054 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -340.786140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.786140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.786140 (E_RNA) where: Base-Base interactions energy: -235.040 where: short stacking energy: -88.669 Base-Backbone interact. energy: -0.088 local terms energy: -105.657581 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -328.866452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.866452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.866452 (E_RNA) where: Base-Base interactions energy: -217.791 where: short stacking energy: -94.835 Base-Backbone interact. energy: -0.803 local terms energy: -110.272893 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -272.152278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.152278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.152278 (E_RNA) where: Base-Base interactions energy: -159.292 where: short stacking energy: -75.794 Base-Backbone interact. energy: -0.822 local terms energy: -112.038005 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -311.047241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.047241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.047241 (E_RNA) where: Base-Base interactions energy: -208.334 where: short stacking energy: -94.063 Base-Backbone interact. energy: -1.039 local terms energy: -101.674245 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -237.288829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.288829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.288829 (E_RNA) where: Base-Base interactions energy: -140.364 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.470 local terms energy: -96.454711 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -17.536 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: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -122.032939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.032939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.032939 (E_RNA) where: Base-Base interactions energy: -54.929 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.195 local terms energy: -66.908748 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: 0.263 tors. eta vs tors. theta energy: -3.390 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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -136.450015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.450015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.450015 (E_RNA) where: Base-Base interactions energy: -57.494 where: short stacking energy: -31.285 Base-Backbone interact. energy: -0.189 local terms energy: -78.766786 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -11.523 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -108.607965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.607965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.607965 (E_RNA) where: Base-Base interactions energy: -44.872 where: short stacking energy: -44.872 Base-Backbone interact. energy: -0.165 local terms energy: -63.571083 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -16.063 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -398.183868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.183868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.183868 (E_RNA) where: Base-Base interactions energy: -270.980 where: short stacking energy: -127.522 Base-Backbone interact. energy: -0.006 local terms energy: -127.197816 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -384.072692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.072692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.072692 (E_RNA) where: Base-Base interactions energy: -257.468 where: short stacking energy: -103.939 Base-Backbone interact. energy: -0.004 local terms energy: -126.599910 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -349.821180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.821180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.821180 (E_RNA) where: Base-Base interactions energy: -241.662 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.009 local terms energy: -108.150378 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -343.719634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.719634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.719634 (E_RNA) where: Base-Base interactions energy: -231.241 where: short stacking energy: -90.976 Base-Backbone interact. energy: -0.439 local terms energy: -112.039924 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -26.041 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: 136 Temperature: 1.100000 Total energy: -313.650857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.650857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.650857 (E_RNA) where: Base-Base interactions energy: -214.487 where: short stacking energy: -85.250 Base-Backbone interact. energy: -0.486 local terms energy: -98.677297 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -262.364342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.364342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.364342 (E_RNA) where: Base-Base interactions energy: -172.083 where: short stacking energy: -82.079 Base-Backbone interact. energy: -0.788 local terms energy: -89.493384 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -242.099454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.099454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.099454 (E_RNA) where: Base-Base interactions energy: -142.637 where: short stacking energy: -72.169 Base-Backbone interact. energy: -1.725 local terms energy: -97.737519 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -115.678507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.678507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.678507 (E_RNA) where: Base-Base interactions energy: -52.463 where: short stacking energy: -31.048 Base-Backbone interact. energy: 0.827 local terms energy: -64.042302 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -8.250 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -110.885797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.885797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.885797 (E_RNA) where: Base-Base interactions energy: -27.384 where: short stacking energy: -18.111 Base-Backbone interact. energy: -0.522 local terms energy: -82.979257 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -11.817 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: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -110.989140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.989140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.989140 (E_RNA) where: Base-Base interactions energy: -46.249 where: short stacking energy: -39.334 Base-Backbone interact. energy: 0.492 local terms energy: -65.231777 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: 0.305 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -399.043608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.043608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.043608 (E_RNA) where: Base-Base interactions energy: -275.601 where: short stacking energy: -123.044 Base-Backbone interact. energy: -0.019 local terms energy: -123.423500 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -387.229535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.229535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.229535 (E_RNA) where: Base-Base interactions energy: -260.818 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.352 local terms energy: -126.059534 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -356.028893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.028893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.028893 (E_RNA) where: Base-Base interactions energy: -244.255 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.218 local terms energy: -111.555351 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -352.499113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.499113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.499113 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -90.966 Base-Backbone interact. energy: 0.255 local terms energy: -111.075883 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -336.747471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.747471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.747471 (E_RNA) where: Base-Base interactions energy: -228.069 where: short stacking energy: -90.685 Base-Backbone interact. energy: -0.160 local terms energy: -108.518402 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -243.922828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.922828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.922828 (E_RNA) where: Base-Base interactions energy: -151.298 where: short stacking energy: -67.025 Base-Backbone interact. energy: -1.208 local terms energy: -91.417326 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -263.878162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.878162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.878162 (E_RNA) where: Base-Base interactions energy: -167.184 where: short stacking energy: -76.480 Base-Backbone interact. energy: -0.644 local terms energy: -96.050489 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -16.533 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -123.396663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.396663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.396663 (E_RNA) where: Base-Base interactions energy: -53.547 where: short stacking energy: -37.747 Base-Backbone interact. energy: 0.912 local terms energy: -70.761672 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -3.474 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -104.570733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.570733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.570733 (E_RNA) where: Base-Base interactions energy: -36.616 where: short stacking energy: -34.243 Base-Backbone interact. energy: -0.391 local terms energy: -67.563619 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -126.661511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.661511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.661511 (E_RNA) where: Base-Base interactions energy: -63.303 where: short stacking energy: -49.229 Base-Backbone interact. energy: -0.523 local terms energy: -62.835567 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -393.436434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.436434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.436434 (E_RNA) where: Base-Base interactions energy: -264.780 where: short stacking energy: -121.677 Base-Backbone interact. energy: -0.602 local terms energy: -128.054452 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -399.576323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.576323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.576323 (E_RNA) where: Base-Base interactions energy: -274.735 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.289 local terms energy: -124.552691 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -351.790668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.790668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.790668 (E_RNA) where: Base-Base interactions energy: -241.174 where: short stacking energy: -100.870 Base-Backbone interact. energy: -0.227 local terms energy: -110.389587 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -27.556 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -341.273352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.273352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.273352 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -97.916 Base-Backbone interact. energy: -0.025 local terms energy: -107.217688 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -333.530725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.530725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.530725 (E_RNA) where: Base-Base interactions energy: -218.082 where: short stacking energy: -98.047 Base-Backbone interact. energy: -1.346 local terms energy: -114.102451 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -277.733038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.733038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.733038 (E_RNA) where: Base-Base interactions energy: -174.877 where: short stacking energy: -82.793 Base-Backbone interact. energy: -0.075 local terms energy: -102.781157 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -260.975230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.975230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.975230 (E_RNA) where: Base-Base interactions energy: -166.857 where: short stacking energy: -76.672 Base-Backbone interact. energy: -0.347 local terms energy: -93.771031 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -21.783 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -113.592529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.592529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.592529 (E_RNA) where: Base-Base interactions energy: -43.486 where: short stacking energy: -36.214 Base-Backbone interact. energy: 0.232 local terms energy: -70.337841 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -114.617195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.617195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.617195 (E_RNA) where: Base-Base interactions energy: -38.420 where: short stacking energy: -25.684 Base-Backbone interact. energy: 2.388 local terms energy: -78.584988 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: 3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -103.783208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.783208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.783208 (E_RNA) where: Base-Base interactions energy: -29.349 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.330 local terms energy: -74.104131 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -397.368401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.368401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.368401 (E_RNA) where: Base-Base interactions energy: -266.978 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.388 local terms energy: -130.003090 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -385.540392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.540392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.540392 (E_RNA) where: Base-Base interactions energy: -263.931 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.001 local terms energy: -121.608531 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -34.153 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: 139 Temperature: 1.000000 Total energy: -327.600371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.600371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.600371 (E_RNA) where: Base-Base interactions energy: -217.500 where: short stacking energy: -91.879 Base-Backbone interact. energy: 1.073 local terms energy: -111.173504 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -329.696765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.696765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.696765 (E_RNA) where: Base-Base interactions energy: -220.921 where: short stacking energy: -96.669 Base-Backbone interact. energy: -0.101 local terms energy: -108.675523 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -332.652958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.652958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.652958 (E_RNA) where: Base-Base interactions energy: -213.579 where: short stacking energy: -93.113 Base-Backbone interact. energy: -0.197 local terms energy: -118.876888 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -293.486220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.486220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.486220 (E_RNA) where: Base-Base interactions energy: -187.495 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.650 local terms energy: -105.341540 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -258.959827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.959827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.959827 (E_RNA) where: Base-Base interactions energy: -167.893 where: short stacking energy: -81.162 Base-Backbone interact. energy: -0.011 local terms energy: -91.056034 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -118.111797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.111797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.111797 (E_RNA) where: Base-Base interactions energy: -50.403 where: short stacking energy: -34.441 Base-Backbone interact. energy: -0.196 local terms energy: -67.513134 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -5.411 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -128.719327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.719327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.719327 (E_RNA) where: Base-Base interactions energy: -42.730 where: short stacking energy: -38.003 Base-Backbone interact. energy: -0.177 local terms energy: -85.812659 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -109.819560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.819560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.819560 (E_RNA) where: Base-Base interactions energy: -40.300 where: short stacking energy: -40.300 Base-Backbone interact. energy: 0.311 local terms energy: -69.830162 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -14.349 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: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -395.258482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.258482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.258482 (E_RNA) where: Base-Base interactions energy: -265.367 where: short stacking energy: -118.843 Base-Backbone interact. energy: 0.188 local terms energy: -130.079140 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -386.562521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.562521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.562521 (E_RNA) where: Base-Base interactions energy: -253.030 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.609 local terms energy: -132.923486 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -350.945441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.945441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.945441 (E_RNA) where: Base-Base interactions energy: -243.273 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.213 local terms energy: -107.459138 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -339.557623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.557623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.557623 (E_RNA) where: Base-Base interactions energy: -229.856 where: short stacking energy: -105.756 Base-Backbone interact. energy: -0.026 local terms energy: -109.675522 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -322.203687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.203687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.203687 (E_RNA) where: Base-Base interactions energy: -208.083 where: short stacking energy: -91.742 Base-Backbone interact. energy: -0.127 local terms energy: -113.993334 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -284.694040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.694040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.694040 (E_RNA) where: Base-Base interactions energy: -185.857 where: short stacking energy: -81.188 Base-Backbone interact. energy: -0.719 local terms energy: -98.118145 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -24.021 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: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -239.659212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.659212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.659212 (E_RNA) where: Base-Base interactions energy: -133.945 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.055 local terms energy: -105.658635 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -21.555 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -129.779001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.779001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.779001 (E_RNA) where: Base-Base interactions energy: -58.497 where: short stacking energy: -39.477 Base-Backbone interact. energy: 0.843 local terms energy: -72.124928 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -111.138112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.138112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.138112 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -37.679 Base-Backbone interact. energy: -0.239 local terms energy: -73.219984 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -95.058692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.058692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.058692 (E_RNA) where: Base-Base interactions energy: -34.185 where: short stacking energy: -32.289 Base-Backbone interact. energy: -0.281 local terms energy: -60.593105 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: 6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -387.232619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.232619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.232619 (E_RNA) where: Base-Base interactions energy: -251.354 where: short stacking energy: -116.965 Base-Backbone interact. energy: -0.813 local terms energy: -135.066080 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -37.125 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -345.222310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.222310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.222310 (E_RNA) where: Base-Base interactions energy: -232.811 where: short stacking energy: -103.211 Base-Backbone interact. energy: -0.224 local terms energy: -112.187742 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -375.856370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.856370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.856370 (E_RNA) where: Base-Base interactions energy: -256.056 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.023 local terms energy: -119.777183 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -35.042 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -344.631815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.631815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.631815 (E_RNA) where: Base-Base interactions energy: -248.141 where: short stacking energy: -96.889 Base-Backbone interact. energy: -1.138 local terms energy: -95.352650 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -24.968 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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -335.712517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.712517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.712517 (E_RNA) where: Base-Base interactions energy: -230.664 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.045 local terms energy: -105.003437 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -28.871 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: 141 Temperature: 1.150000 Total energy: -272.365810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.365810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.365810 (E_RNA) where: Base-Base interactions energy: -161.908 where: short stacking energy: -81.263 Base-Backbone interact. energy: -0.773 local terms energy: -109.684395 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -192.108885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.108885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.108885 (E_RNA) where: Base-Base interactions energy: -101.876 where: short stacking energy: -58.433 Base-Backbone interact. energy: -0.259 local terms energy: -89.973393 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -126.536382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.536382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.536382 (E_RNA) where: Base-Base interactions energy: -45.878 where: short stacking energy: -34.754 Base-Backbone interact. energy: -0.570 local terms energy: -80.088187 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -10.755 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -113.492747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.492747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.492747 (E_RNA) where: Base-Base interactions energy: -40.928 where: short stacking energy: -32.476 Base-Backbone interact. energy: -0.189 local terms energy: -72.375487 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -0.169 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -120.350696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.350696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.350696 (E_RNA) where: Base-Base interactions energy: -53.681 where: short stacking energy: -28.928 Base-Backbone interact. energy: -0.502 local terms energy: -66.167379 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -400.825597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.825597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.825597 (E_RNA) where: Base-Base interactions energy: -268.596 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.800 local terms energy: -131.429279 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -341.114884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.114884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.114884 (E_RNA) where: Base-Base interactions energy: -229.200 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.220 local terms energy: -111.694091 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -371.717858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.717858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.717858 (E_RNA) where: Base-Base interactions energy: -257.631 where: short stacking energy: -106.763 Base-Backbone interact. energy: -0.074 local terms energy: -114.013370 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -341.876223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.876223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.876223 (E_RNA) where: Base-Base interactions energy: -230.817 where: short stacking energy: -90.458 Base-Backbone interact. energy: -0.271 local terms energy: -110.787707 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -336.078798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.078798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.078798 (E_RNA) where: Base-Base interactions energy: -228.339 where: short stacking energy: -85.211 Base-Backbone interact. energy: -0.027 local terms energy: -107.712676 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -262.695401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.695401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.695401 (E_RNA) where: Base-Base interactions energy: -172.989 where: short stacking energy: -76.672 Base-Backbone interact. energy: -0.440 local terms energy: -89.265801 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -18.579 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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -130.528366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.528366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.528366 (E_RNA) where: Base-Base interactions energy: -51.921 where: short stacking energy: -50.995 Base-Backbone interact. energy: 0.287 local terms energy: -78.894540 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -5.148 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -177.393687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.393687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.393687 (E_RNA) where: Base-Base interactions energy: -101.627 where: short stacking energy: -51.008 Base-Backbone interact. energy: -0.519 local terms energy: -75.247252 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -113.370562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.370562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.370562 (E_RNA) where: Base-Base interactions energy: -46.678 where: short stacking energy: -46.428 Base-Backbone interact. energy: -0.228 local terms energy: -66.464520 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: 0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -107.163275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.163275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.163275 (E_RNA) where: Base-Base interactions energy: -33.958 where: short stacking energy: -30.702 Base-Backbone interact. energy: -0.466 local terms energy: -72.739229 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -1.793 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -380.550755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.550755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.550755 (E_RNA) where: Base-Base interactions energy: -258.413 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.038 local terms energy: -122.100187 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -31.776 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -385.487612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.487612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.487612 (E_RNA) where: Base-Base interactions energy: -258.077 where: short stacking energy: -117.527 Base-Backbone interact. energy: -0.801 local terms energy: -126.609472 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -342.490625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.490625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.490625 (E_RNA) where: Base-Base interactions energy: -235.903 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.750 local terms energy: -105.837714 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -344.828796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.828796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.828796 (E_RNA) where: Base-Base interactions energy: -232.806 where: short stacking energy: -99.591 Base-Backbone interact. energy: -0.061 local terms energy: -111.962179 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -25.362 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -316.736733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.736733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.736733 (E_RNA) where: Base-Base interactions energy: -212.623 where: short stacking energy: -95.109 Base-Backbone interact. energy: -0.094 local terms energy: -104.019976 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -270.641555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.641555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.641555 (E_RNA) where: Base-Base interactions energy: -169.456 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.241 local terms energy: -100.944244 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -19.312 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -139.861793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.861793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.861793 (E_RNA) where: Base-Base interactions energy: -62.097 where: short stacking energy: -51.481 Base-Backbone interact. energy: -0.440 local terms energy: -77.324758 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -4.723 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -180.696092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.696092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.696092 (E_RNA) where: Base-Base interactions energy: -113.638 where: short stacking energy: -57.238 Base-Backbone interact. energy: 0.942 local terms energy: -68.000659 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -112.430597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.430597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.430597 (E_RNA) where: Base-Base interactions energy: -32.534 where: short stacking energy: -32.337 Base-Backbone interact. energy: -0.460 local terms energy: -79.436436 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -18.868 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: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -116.539515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.539515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.539515 (E_RNA) where: Base-Base interactions energy: -51.820 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.132 local terms energy: -64.588068 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -396.087782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.087782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.087782 (E_RNA) where: Base-Base interactions energy: -262.428 where: short stacking energy: -123.259 Base-Backbone interact. energy: -1.445 local terms energy: -132.214841 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -38.520 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -394.393569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.393569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.393569 (E_RNA) where: Base-Base interactions energy: -273.483 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.031 local terms energy: -120.879586 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -36.438 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: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -360.579781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.579781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.579781 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -105.108 Base-Backbone interact. energy: 0.117 local terms energy: -115.897722 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -31.741 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: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -338.385049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.385049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.385049 (E_RNA) where: Base-Base interactions energy: -221.348 where: short stacking energy: -90.894 Base-Backbone interact. energy: 0.807 local terms energy: -117.844001 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -312.239417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.239417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.239417 (E_RNA) where: Base-Base interactions energy: -214.502 where: short stacking energy: -82.952 Base-Backbone interact. energy: -0.205 local terms energy: -97.532388 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -261.375758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.375758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.375758 (E_RNA) where: Base-Base interactions energy: -162.732 where: short stacking energy: -80.829 Base-Backbone interact. energy: -0.080 local terms energy: -98.563684 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -15.767 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -181.732003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.732003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.732003 (E_RNA) where: Base-Base interactions energy: -105.227 where: short stacking energy: -56.935 Base-Backbone interact. energy: -0.042 local terms energy: -76.462454 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -132.483802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.483802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.483802 (E_RNA) where: Base-Base interactions energy: -48.931 where: short stacking energy: -46.165 Base-Backbone interact. energy: -1.354 local terms energy: -82.198158 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -119.659001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.659001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.659001 (E_RNA) where: Base-Base interactions energy: -50.594 where: short stacking energy: -43.827 Base-Backbone interact. energy: 0.492 local terms energy: -69.557381 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -113.897653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.897653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.897653 (E_RNA) where: Base-Base interactions energy: -41.154 where: short stacking energy: -38.697 Base-Backbone interact. energy: -0.102 local terms energy: -72.642380 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -394.924664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.924664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.924664 (E_RNA) where: Base-Base interactions energy: -264.415 where: short stacking energy: -117.509 Base-Backbone interact. energy: -1.924 local terms energy: -128.585799 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -377.253034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.253034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.253034 (E_RNA) where: Base-Base interactions energy: -259.630 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.025 local terms energy: -117.598054 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -33.400 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: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -343.498649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.498649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.498649 (E_RNA) where: Base-Base interactions energy: -223.995 where: short stacking energy: -96.832 Base-Backbone interact. energy: 0.906 local terms energy: -120.410317 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -341.454918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.454918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.454918 (E_RNA) where: Base-Base interactions energy: -237.283 where: short stacking energy: -92.690 Base-Backbone interact. energy: -0.065 local terms energy: -104.107075 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -27.613 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -322.572094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.572094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.572094 (E_RNA) where: Base-Base interactions energy: -226.642 where: short stacking energy: -86.465 Base-Backbone interact. energy: -0.393 local terms energy: -95.537056 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -284.633837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.633837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.633837 (E_RNA) where: Base-Base interactions energy: -180.171 where: short stacking energy: -86.347 Base-Backbone interact. energy: -0.107 local terms energy: -104.355892 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -203.578570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.578570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.578570 (E_RNA) where: Base-Base interactions energy: -123.690 where: short stacking energy: -59.193 Base-Backbone interact. energy: 0.005 local terms energy: -79.894220 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -13.059 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -132.933463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.933463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.933463 (E_RNA) where: Base-Base interactions energy: -62.808 where: short stacking energy: -46.281 Base-Backbone interact. energy: 0.764 local terms energy: -70.890195 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -110.486727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.486727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.486727 (E_RNA) where: Base-Base interactions energy: -45.232 where: short stacking energy: -41.970 Base-Backbone interact. energy: 1.379 local terms energy: -66.633690 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: 4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -107.315030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.315030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.315030 (E_RNA) where: Base-Base interactions energy: -37.914 where: short stacking energy: -24.898 Base-Backbone interact. energy: 1.076 local terms energy: -70.477297 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: 6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -391.316837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.316837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.316837 (E_RNA) where: Base-Base interactions energy: -272.695 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.406 local terms energy: -118.215269 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -35.178 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: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -388.990581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.990581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.990581 (E_RNA) where: Base-Base interactions energy: -257.240 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.003 local terms energy: -131.747809 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -350.330294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.330294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.330294 (E_RNA) where: Base-Base interactions energy: -237.640 where: short stacking energy: -98.878 Base-Backbone interact. energy: -0.615 local terms energy: -112.074800 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -351.840100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.840100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.840100 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -98.213 Base-Backbone interact. energy: -0.050 local terms energy: -113.226821 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -283.469244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.469244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.469244 (E_RNA) where: Base-Base interactions energy: -177.412 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.097 local terms energy: -105.960205 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -307.731010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.731010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.731010 (E_RNA) where: Base-Base interactions energy: -197.348 where: short stacking energy: -83.807 Base-Backbone interact. energy: -2.096 local terms energy: -108.287091 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -201.860070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.860070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.860070 (E_RNA) where: Base-Base interactions energy: -120.309 where: short stacking energy: -49.641 Base-Backbone interact. energy: 0.654 local terms energy: -82.204365 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -136.363096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.363096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.363096 (E_RNA) where: Base-Base interactions energy: -53.144 where: short stacking energy: -44.464 Base-Backbone interact. energy: -0.185 local terms energy: -83.033717 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -7.970 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -127.222311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.222311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.222311 (E_RNA) where: Base-Base interactions energy: -47.681 where: short stacking energy: -44.002 Base-Backbone interact. energy: 1.471 local terms energy: -81.012321 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -105.894313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.894313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.894313 (E_RNA) where: Base-Base interactions energy: -39.341 where: short stacking energy: -32.970 Base-Backbone interact. energy: 0.549 local terms energy: -67.101717 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -7.031 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -390.206838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.206838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.206838 (E_RNA) where: Base-Base interactions energy: -268.367 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.639 local terms energy: -121.200758 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -389.061663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.061663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.061663 (E_RNA) where: Base-Base interactions energy: -262.178 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.422 local terms energy: -126.461386 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -346.677113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.677113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.677113 (E_RNA) where: Base-Base interactions energy: -239.196 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.173 local terms energy: -107.308040 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -326.024526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.024526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.024526 (E_RNA) where: Base-Base interactions energy: -217.102 where: short stacking energy: -92.736 Base-Backbone interact. energy: -0.214 local terms energy: -108.708656 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -27.916 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -260.652550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.652550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.652550 (E_RNA) where: Base-Base interactions energy: -166.060 where: short stacking energy: -79.932 Base-Backbone interact. energy: -0.116 local terms energy: -94.476455 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -312.569910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.569910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.569910 (E_RNA) where: Base-Base interactions energy: -210.651 where: short stacking energy: -88.835 Base-Backbone interact. energy: -0.448 local terms energy: -101.470921 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -231.772834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.772834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.772834 (E_RNA) where: Base-Base interactions energy: -140.224 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.093 local terms energy: -91.455643 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -13.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -118.733325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.733325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.733325 (E_RNA) where: Base-Base interactions energy: -60.805 where: short stacking energy: -31.270 Base-Backbone interact. energy: -0.838 local terms energy: -57.090983 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -113.439930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.439930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.439930 (E_RNA) where: Base-Base interactions energy: -43.801 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.582 local terms energy: -69.056923 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -104.489877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.489877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.489877 (E_RNA) where: Base-Base interactions energy: -33.931 where: short stacking energy: -32.408 Base-Backbone interact. energy: -0.217 local terms energy: -70.341866 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -385.445218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.445218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.445218 (E_RNA) where: Base-Base interactions energy: -254.497 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.315 local terms energy: -130.633261 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -384.801053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.801053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.801053 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -123.364 Base-Backbone interact. energy: -0.123 local terms energy: -115.217167 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -38.534 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -339.788523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.788523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.788523 (E_RNA) where: Base-Base interactions energy: -231.894 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.001 local terms energy: -107.893333 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -32.826 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -333.047255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.047255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.047255 (E_RNA) where: Base-Base interactions energy: -212.515 where: short stacking energy: -89.937 Base-Backbone interact. energy: -0.661 local terms energy: -119.870586 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -314.963563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.963563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.963563 (E_RNA) where: Base-Base interactions energy: -211.154 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.268 local terms energy: -103.541493 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -265.815071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.815071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.815071 (E_RNA) where: Base-Base interactions energy: -173.555 where: short stacking energy: -73.426 Base-Backbone interact. energy: -0.130 local terms energy: -92.130534 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -18.742 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: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -236.726418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.726418 (E_RNA) where: Base-Base interactions energy: -151.216 where: short stacking energy: -61.621 Base-Backbone interact. energy: -1.165 local terms energy: -84.345471 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -131.694878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.694878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.694878 (E_RNA) where: Base-Base interactions energy: -46.183 where: short stacking energy: -45.785 Base-Backbone interact. energy: -0.252 local terms energy: -85.259742 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -17.536 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: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -127.189146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.189146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.189146 (E_RNA) where: Base-Base interactions energy: -51.108 where: short stacking energy: -35.888 Base-Backbone interact. energy: -1.964 local terms energy: -74.117268 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -2.608 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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -110.019443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.019443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.019443 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -33.275 Base-Backbone interact. energy: -0.876 local terms energy: -69.663797 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -391.470528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.470528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.470528 (E_RNA) where: Base-Base interactions energy: -267.146 where: short stacking energy: -123.469 Base-Backbone interact. energy: 0.681 local terms energy: -125.005804 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -395.125221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.125221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.125221 (E_RNA) where: Base-Base interactions energy: -270.242 where: short stacking energy: -116.576 Base-Backbone interact. energy: -1.229 local terms energy: -123.653925 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -345.388527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.388527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.388527 (E_RNA) where: Base-Base interactions energy: -228.974 where: short stacking energy: -93.833 Base-Backbone interact. energy: -0.134 local terms energy: -116.280423 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -29.583 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: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -313.595153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.595153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.595153 (E_RNA) where: Base-Base interactions energy: -212.788 where: short stacking energy: -98.093 Base-Backbone interact. energy: -0.032 local terms energy: -100.775258 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -27.924 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -316.694508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.694508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.694508 (E_RNA) where: Base-Base interactions energy: -217.618 where: short stacking energy: -80.200 Base-Backbone interact. energy: -0.015 local terms energy: -99.061761 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -271.318213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.318213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.318213 (E_RNA) where: Base-Base interactions energy: -171.949 where: short stacking energy: -80.444 Base-Backbone interact. energy: -0.678 local terms energy: -98.691602 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -227.378121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.378121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.378121 (E_RNA) where: Base-Base interactions energy: -145.562 where: short stacking energy: -68.635 Base-Backbone interact. energy: -0.878 local terms energy: -80.938506 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -119.009296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.009296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.009296 (E_RNA) where: Base-Base interactions energy: -47.175 where: short stacking energy: -47.175 Base-Backbone interact. energy: 0.512 local terms energy: -72.345822 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -11.483 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -115.783822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.783822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.783822 (E_RNA) where: Base-Base interactions energy: -44.654 where: short stacking energy: -44.654 Base-Backbone interact. energy: -0.140 local terms energy: -70.989526 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -111.188502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.188502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.188502 (E_RNA) where: Base-Base interactions energy: -43.279 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.174 local terms energy: -67.735688 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -395.925057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.925057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.925057 (E_RNA) where: Base-Base interactions energy: -269.759 where: short stacking energy: -123.176 Base-Backbone interact. energy: -0.001 local terms energy: -126.164701 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -394.953955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.953955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.953955 (E_RNA) where: Base-Base interactions energy: -274.840 where: short stacking energy: -113.875 Base-Backbone interact. energy: 0.618 local terms energy: -120.731999 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -344.241321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.241321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.241321 (E_RNA) where: Base-Base interactions energy: -227.584 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.186 local terms energy: -116.471470 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -28.753 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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -324.825921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.825921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.825921 (E_RNA) where: Base-Base interactions energy: -209.098 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.428 local terms energy: -115.299738 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -334.766465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.766465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.766465 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -96.102 Base-Backbone interact. energy: -0.149 local terms energy: -107.514470 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -266.897979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.897979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.897979 (E_RNA) where: Base-Base interactions energy: -179.946 where: short stacking energy: -86.292 Base-Backbone interact. energy: -1.318 local terms energy: -85.633649 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -139.838882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.838882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.838882 (E_RNA) where: Base-Base interactions energy: -55.969 where: short stacking energy: -47.125 Base-Backbone interact. energy: -0.401 local terms energy: -83.469086 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -198.200379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.200379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.200379 (E_RNA) where: Base-Base interactions energy: -113.891 where: short stacking energy: -48.254 Base-Backbone interact. energy: -1.360 local terms energy: -82.949525 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -122.274673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.274673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.274673 (E_RNA) where: Base-Base interactions energy: -43.950 where: short stacking energy: -42.926 Base-Backbone interact. energy: -0.255 local terms energy: -78.069626 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -5.303 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -107.875645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.875645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.875645 (E_RNA) where: Base-Base interactions energy: -37.225 where: short stacking energy: -27.207 Base-Backbone interact. energy: 0.353 local terms energy: -71.003163 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -6.846 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: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -399.804003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.804003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.804003 (E_RNA) where: Base-Base interactions energy: -274.745 where: short stacking energy: -121.976 Base-Backbone interact. energy: -0.214 local terms energy: -124.844959 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -384.916268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.916268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.916268 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.021 local terms energy: -123.910685 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -36.927 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: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -334.385725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.385725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.385725 (E_RNA) where: Base-Base interactions energy: -229.413 where: short stacking energy: -96.567 Base-Backbone interact. energy: -0.036 local terms energy: -104.936583 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -25.145 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -329.417541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.417541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.417541 (E_RNA) where: Base-Base interactions energy: -226.449 where: short stacking energy: -89.395 Base-Backbone interact. energy: -0.715 local terms energy: -102.253579 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -331.241167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.241167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.241167 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.630 local terms energy: -105.269377 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -265.581144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.581144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.581144 (E_RNA) where: Base-Base interactions energy: -164.379 where: short stacking energy: -73.069 Base-Backbone interact. energy: -0.846 local terms energy: -100.356050 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -23.967 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: 151 Temperature: 1.200000 Total energy: -141.401866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.401866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.401866 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -39.716 Base-Backbone interact. energy: -0.127 local terms energy: -80.133284 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -224.452707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.452707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.452707 (E_RNA) where: Base-Base interactions energy: -129.403 where: short stacking energy: -64.724 Base-Backbone interact. energy: -0.458 local terms energy: -94.591011 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -109.136561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.136561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.136561 (E_RNA) where: Base-Base interactions energy: -26.942 where: short stacking energy: -26.942 Base-Backbone interact. energy: -0.385 local terms energy: -81.809615 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: 4.031 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -101.872734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.872734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.872734 (E_RNA) where: Base-Base interactions energy: -31.006 where: short stacking energy: -24.710 Base-Backbone interact. energy: 1.157 local terms energy: -72.023300 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -10.591 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: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -393.622796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.622796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.622796 (E_RNA) where: Base-Base interactions energy: -271.282 where: short stacking energy: -121.383 Base-Backbone interact. energy: -0.406 local terms energy: -121.935198 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -382.358264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.358264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.358264 (E_RNA) where: Base-Base interactions energy: -251.612 where: short stacking energy: -114.774 Base-Backbone interact. energy: -1.098 local terms energy: -129.648499 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -36.109 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -343.503209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.503209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.503209 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -94.317 Base-Backbone interact. energy: -0.263 local terms energy: -109.434308 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -26.709 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -325.351493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.351493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.351493 (E_RNA) where: Base-Base interactions energy: -213.259 where: short stacking energy: -89.429 Base-Backbone interact. energy: -0.057 local terms energy: -112.035939 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.592 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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -330.893057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.893057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.893057 (E_RNA) where: Base-Base interactions energy: -219.943 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.433 local terms energy: -110.517337 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -27.004 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: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -272.926562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.926562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.926562 (E_RNA) where: Base-Base interactions energy: -166.583 where: short stacking energy: -79.522 Base-Backbone interact. energy: -1.359 local terms energy: -104.983851 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -22.620 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -193.788404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.788404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.788404 (E_RNA) where: Base-Base interactions energy: -125.579 where: short stacking energy: -62.588 Base-Backbone interact. energy: -0.254 local terms energy: -67.955122 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -127.134179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.134179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.134179 (E_RNA) where: Base-Base interactions energy: -54.176 where: short stacking energy: -45.453 Base-Backbone interact. energy: 0.404 local terms energy: -73.362214 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -3.077 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -117.440147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.440147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.440147 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -35.124 Base-Backbone interact. energy: -0.627 local terms energy: -72.430636 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: 1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -118.566307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.566307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.566307 (E_RNA) where: Base-Base interactions energy: -58.512 where: short stacking energy: -29.480 Base-Backbone interact. energy: -0.327 local terms energy: -59.728100 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -11.625 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: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -387.945392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.945392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.945392 (E_RNA) where: Base-Base interactions energy: -269.217 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.013 local terms energy: -118.715331 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -28.637 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: 153 Temperature: 0.950000 Total energy: -387.335278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.335278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.335278 (E_RNA) where: Base-Base interactions energy: -263.350 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.542 local terms energy: -123.443329 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -362.773977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.773977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.773977 (E_RNA) where: Base-Base interactions energy: -245.308 where: short stacking energy: -95.563 Base-Backbone interact. energy: -0.485 local terms energy: -116.981094 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -331.589171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.589171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.589171 (E_RNA) where: Base-Base interactions energy: -214.367 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.292 local terms energy: -116.929857 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -330.801552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.801552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.801552 (E_RNA) where: Base-Base interactions energy: -225.971 where: short stacking energy: -97.844 Base-Backbone interact. energy: 0.283 local terms energy: -105.113689 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -33.643 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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -225.726173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.726173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.726173 (E_RNA) where: Base-Base interactions energy: -141.226 where: short stacking energy: -70.104 Base-Backbone interact. energy: -0.424 local terms energy: -84.076196 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -10.063 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -186.077542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.077542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.077542 (E_RNA) where: Base-Base interactions energy: -107.519 where: short stacking energy: -51.138 Base-Backbone interact. energy: -0.172 local terms energy: -78.387535 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -12.093 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -122.502559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.502559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.502559 (E_RNA) where: Base-Base interactions energy: -49.776 where: short stacking energy: -40.771 Base-Backbone interact. energy: -0.200 local terms energy: -72.527156 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -12.054 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -111.399917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.399917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.399917 (E_RNA) where: Base-Base interactions energy: -38.503 where: short stacking energy: -32.627 Base-Backbone interact. energy: -0.009 local terms energy: -72.888264 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: 2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -116.075649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.075649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.075649 (E_RNA) where: Base-Base interactions energy: -38.786 where: short stacking energy: -36.392 Base-Backbone interact. energy: -0.127 local terms energy: -77.162112 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -406.678584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.678584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.678584 (E_RNA) where: Base-Base interactions energy: -275.743 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.003 local terms energy: -130.932592 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -35.899 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -379.431456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.431456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.431456 (E_RNA) where: Base-Base interactions energy: -265.657 where: short stacking energy: -116.720 Base-Backbone interact. energy: -0.858 local terms energy: -112.916566 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -359.316746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.316746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.316746 (E_RNA) where: Base-Base interactions energy: -250.978 where: short stacking energy: -102.754 Base-Backbone interact. energy: 0.068 local terms energy: -108.406913 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -28.855 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: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -328.525342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.525342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.525342 (E_RNA) where: Base-Base interactions energy: -216.984 where: short stacking energy: -84.376 Base-Backbone interact. energy: -0.716 local terms energy: -110.825511 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -326.927464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.927464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.927464 (E_RNA) where: Base-Base interactions energy: -220.164 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.791 local terms energy: -105.972435 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -248.250508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.250508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.250508 (E_RNA) where: Base-Base interactions energy: -164.322 where: short stacking energy: -79.380 Base-Backbone interact. energy: 0.107 local terms energy: -84.035507 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -186.791742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.791742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.791742 (E_RNA) where: Base-Base interactions energy: -117.314 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.564 local terms energy: -68.913849 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -3.100 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -119.537911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.537911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.537911 (E_RNA) where: Base-Base interactions energy: -42.889 where: short stacking energy: -40.869 Base-Backbone interact. energy: -0.131 local terms energy: -76.517852 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -15.794 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: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -108.273168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.273168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.273168 (E_RNA) where: Base-Base interactions energy: -42.119 where: short stacking energy: -34.677 Base-Backbone interact. energy: -0.449 local terms energy: -65.705636 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: 5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -106.219077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.219077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.219077 (E_RNA) where: Base-Base interactions energy: -48.611 where: short stacking energy: -37.181 Base-Backbone interact. energy: -0.032 local terms energy: -57.575830 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: 4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -384.467177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.467177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.467177 (E_RNA) where: Base-Base interactions energy: -261.329 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.102 local terms energy: -123.036134 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -393.440178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.440178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.440178 (E_RNA) where: Base-Base interactions energy: -269.765 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.001 local terms energy: -123.674537 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -355.444196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.444196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.444196 (E_RNA) where: Base-Base interactions energy: -244.473 where: short stacking energy: -106.620 Base-Backbone interact. energy: -0.102 local terms energy: -110.869145 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -342.880895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.880895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.880895 (E_RNA) where: Base-Base interactions energy: -234.375 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.110 local terms energy: -108.396068 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -24.701 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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -333.587190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.587190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.587190 (E_RNA) where: Base-Base interactions energy: -228.476 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.279 local terms energy: -104.832018 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -28.164 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: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -265.994147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.994147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.994147 (E_RNA) where: Base-Base interactions energy: -172.515 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.453 local terms energy: -93.026039 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -196.521503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.521503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.521503 (E_RNA) where: Base-Base interactions energy: -112.791 where: short stacking energy: -64.843 Base-Backbone interact. energy: 0.116 local terms energy: -83.846770 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -136.077239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.077239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.077239 (E_RNA) where: Base-Base interactions energy: -56.741 where: short stacking energy: -52.988 Base-Backbone interact. energy: -0.128 local terms energy: -79.208350 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -8.344 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: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -110.112719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.112719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.112719 (E_RNA) where: Base-Base interactions energy: -51.999 where: short stacking energy: -34.394 Base-Backbone interact. energy: 0.690 local terms energy: -58.803564 where: bonds (distance) C4'-P energy: -8.088 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -108.487621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.487621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.487621 (E_RNA) where: Base-Base interactions energy: -27.402 where: short stacking energy: -27.368 Base-Backbone interact. energy: -0.269 local terms energy: -80.816264 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -10.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -383.647566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.647566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.647566 (E_RNA) where: Base-Base interactions energy: -261.153 where: short stacking energy: -113.895 Base-Backbone interact. energy: -0.002 local terms energy: -122.492964 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -386.984582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.984582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.984582 (E_RNA) where: Base-Base interactions energy: -262.479 where: short stacking energy: -122.209 Base-Backbone interact. energy: -0.056 local terms energy: -124.449437 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -38.092 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -334.304129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.304129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.304129 (E_RNA) where: Base-Base interactions energy: -220.402 where: short stacking energy: -93.913 Base-Backbone interact. energy: -0.870 local terms energy: -113.031602 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -29.097 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -348.812805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.812805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.812805 (E_RNA) where: Base-Base interactions energy: -247.294 where: short stacking energy: -106.829 Base-Backbone interact. energy: -0.564 local terms energy: -100.955303 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -28.114 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -263.596531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.596531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.596531 (E_RNA) where: Base-Base interactions energy: -165.439 where: short stacking energy: -87.562 Base-Backbone interact. energy: -0.981 local terms energy: -97.176876 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -309.799167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.799167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.799167 (E_RNA) where: Base-Base interactions energy: -210.971 where: short stacking energy: -97.852 Base-Backbone interact. energy: -0.053 local terms energy: -98.775074 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -185.710410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.710410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.710410 (E_RNA) where: Base-Base interactions energy: -104.592 where: short stacking energy: -46.157 Base-Backbone interact. energy: 1.883 local terms energy: -83.001873 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -121.770086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.770086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.770086 (E_RNA) where: Base-Base interactions energy: -44.960 where: short stacking energy: -33.871 Base-Backbone interact. energy: 0.220 local terms energy: -77.030554 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -121.178708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.178708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.178708 (E_RNA) where: Base-Base interactions energy: -52.293 where: short stacking energy: -38.573 Base-Backbone interact. energy: -0.391 local terms energy: -68.494065 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -113.335966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.335966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.335966 (E_RNA) where: Base-Base interactions energy: -43.829 where: short stacking energy: -23.009 Base-Backbone interact. energy: -0.231 local terms energy: -69.275773 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -1.497 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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -397.026263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.026263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.026263 (E_RNA) where: Base-Base interactions energy: -271.833 where: short stacking energy: -127.078 Base-Backbone interact. energy: -1.135 local terms energy: -124.057306 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -387.218086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.218086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.218086 (E_RNA) where: Base-Base interactions energy: -257.417 where: short stacking energy: -119.721 Base-Backbone interact. energy: -0.450 local terms energy: -129.351188 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -353.686577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.686577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.686577 (E_RNA) where: Base-Base interactions energy: -244.422 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.633 local terms energy: -108.632186 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -29.874 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -339.218321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.218321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.218321 (E_RNA) where: Base-Base interactions energy: -232.841 where: short stacking energy: -92.868 Base-Backbone interact. energy: 2.288 local terms energy: -108.665113 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -307.252165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.252165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.252165 (E_RNA) where: Base-Base interactions energy: -211.197 where: short stacking energy: -95.153 Base-Backbone interact. energy: 0.676 local terms energy: -96.731477 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -305.193274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.193274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.193274 (E_RNA) where: Base-Base interactions energy: -216.429 where: short stacking energy: -88.521 Base-Backbone interact. energy: 4.072 local terms energy: -92.836804 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -21.982 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -216.007509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.007509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.007509 (E_RNA) where: Base-Base interactions energy: -141.677 where: short stacking energy: -52.496 Base-Backbone interact. energy: -0.451 local terms energy: -73.879705 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -133.767788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.767788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.767788 (E_RNA) where: Base-Base interactions energy: -59.002 where: short stacking energy: -40.812 Base-Backbone interact. energy: -0.317 local terms energy: -74.448250 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -9.123 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -113.151276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.151276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.151276 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -34.277 Base-Backbone interact. energy: -0.136 local terms energy: -68.223542 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -4.210 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -104.278133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.278133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.278133 (E_RNA) where: Base-Base interactions energy: -26.290 where: short stacking energy: -26.290 Base-Backbone interact. energy: -0.343 local terms energy: -77.644614 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -394.806831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.806831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.806831 (E_RNA) where: Base-Base interactions energy: -271.349 where: short stacking energy: -115.013 Base-Backbone interact. energy: 0.342 local terms energy: -123.799244 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -379.282076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.282076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.282076 (E_RNA) where: Base-Base interactions energy: -251.797 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.014 local terms energy: -127.471172 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -37.089 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: 158 Temperature: 1.000000 Total energy: -352.683076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.683076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.683076 (E_RNA) where: Base-Base interactions energy: -241.416 where: short stacking energy: -103.848 Base-Backbone interact. energy: -0.308 local terms energy: -110.958381 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -362.894182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.894182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.894182 (E_RNA) where: Base-Base interactions energy: -254.390 where: short stacking energy: -103.493 Base-Backbone interact. energy: 0.370 local terms energy: -108.874702 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -31.954 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: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -316.450644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.450644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.450644 (E_RNA) where: Base-Base interactions energy: -210.301 where: short stacking energy: -86.768 Base-Backbone interact. energy: -1.067 local terms energy: -105.082543 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -28.732 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -283.840688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.840688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.840688 (E_RNA) where: Base-Base interactions energy: -187.343 where: short stacking energy: -81.437 Base-Backbone interact. energy: 0.501 local terms energy: -96.998707 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -238.817634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.817634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.817634 (E_RNA) where: Base-Base interactions energy: -150.064 where: short stacking energy: -72.238 Base-Backbone interact. energy: -0.251 local terms energy: -88.502341 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -121.183372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.183372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.183372 (E_RNA) where: Base-Base interactions energy: -43.927 where: short stacking energy: -43.927 Base-Backbone interact. energy: -0.708 local terms energy: -76.548141 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -117.272385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.272385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.272385 (E_RNA) where: Base-Base interactions energy: -47.619 where: short stacking energy: -47.280 Base-Backbone interact. energy: 0.102 local terms energy: -69.755040 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -100.809244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.809244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.809244 (E_RNA) where: Base-Base interactions energy: -37.179 where: short stacking energy: -32.854 Base-Backbone interact. energy: -0.174 local terms energy: -63.455937 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -2.289 tors. eta vs tors. theta energy: -4.271 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -392.948480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.948480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.948480 (E_RNA) where: Base-Base interactions energy: -273.138 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.013 local terms energy: -119.797386 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -356.069566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.069566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.069566 (E_RNA) where: Base-Base interactions energy: -238.372 where: short stacking energy: -98.422 Base-Backbone interact. energy: -0.361 local terms energy: -117.336563 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -387.564074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.564074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.564074 (E_RNA) where: Base-Base interactions energy: -260.477 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.006 local terms energy: -127.080953 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -341.428805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.428805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.428805 (E_RNA) where: Base-Base interactions energy: -235.027 where: short stacking energy: -94.235 Base-Backbone interact. energy: -0.187 local terms energy: -106.214490 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -330.769203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.769203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.769203 (E_RNA) where: Base-Base interactions energy: -239.642 where: short stacking energy: -91.958 Base-Backbone interact. energy: -0.585 local terms energy: -90.541740 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -25.199 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: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -294.825255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.825255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.825255 (E_RNA) where: Base-Base interactions energy: -196.290 where: short stacking energy: -85.684 Base-Backbone interact. energy: -0.871 local terms energy: -97.664419 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -230.154556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.154556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.154556 (E_RNA) where: Base-Base interactions energy: -139.475 where: short stacking energy: -61.119 Base-Backbone interact. energy: -0.752 local terms energy: -89.927457 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -9.295 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -121.496941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.496941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.496941 (E_RNA) where: Base-Base interactions energy: -52.048 where: short stacking energy: -46.319 Base-Backbone interact. energy: 1.084 local terms energy: -70.532540 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -5.246 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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -108.659008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.659008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.659008 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -26.596 Base-Backbone interact. energy: 0.628 local terms energy: -74.166897 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: 1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -111.783100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.783100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.783100 (E_RNA) where: Base-Base interactions energy: -36.435 where: short stacking energy: -24.981 Base-Backbone interact. energy: -0.473 local terms energy: -74.875802 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -369.556923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.556923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.556923 (E_RNA) where: Base-Base interactions energy: -249.849 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.228 local terms energy: -119.479698 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -381.985723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.985723 (E_RNA) where: Base-Base interactions energy: -265.276 where: short stacking energy: -117.314 Base-Backbone interact. energy: -0.003 local terms energy: -116.707157 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -37.577 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -371.266234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.266234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.266234 (E_RNA) where: Base-Base interactions energy: -249.329 where: short stacking energy: -107.580 Base-Backbone interact. energy: -0.102 local terms energy: -121.835359 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -32.416 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: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -344.639992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.639992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.639992 (E_RNA) where: Base-Base interactions energy: -237.493 where: short stacking energy: -89.235 Base-Backbone interact. energy: -0.145 local terms energy: -107.001929 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -320.596136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.596136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.596136 (E_RNA) where: Base-Base interactions energy: -221.454 where: short stacking energy: -82.226 Base-Backbone interact. energy: -0.071 local terms energy: -99.071394 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -277.126177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.126177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.126177 (E_RNA) where: Base-Base interactions energy: -173.584 where: short stacking energy: -83.560 Base-Backbone interact. energy: -0.705 local terms energy: -102.837232 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -19.688 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -226.708502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.708502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.708502 (E_RNA) where: Base-Base interactions energy: -136.552 where: short stacking energy: -59.447 Base-Backbone interact. energy: -0.660 local terms energy: -89.496983 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -14.052 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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -124.175459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.175459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.175459 (E_RNA) where: Base-Base interactions energy: -55.079 where: short stacking energy: -41.997 Base-Backbone interact. energy: 0.319 local terms energy: -69.415713 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -6.048 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: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -126.662182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.662182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.662182 (E_RNA) where: Base-Base interactions energy: -55.577 where: short stacking energy: -44.507 Base-Backbone interact. energy: 2.732 local terms energy: -73.817068 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -98.238138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.238138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.238138 (E_RNA) where: Base-Base interactions energy: -27.742 where: short stacking energy: -19.299 Base-Backbone interact. energy: -0.803 local terms energy: -69.692796 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -368.396368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.396368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.396368 (E_RNA) where: Base-Base interactions energy: -249.994 where: short stacking energy: -104.724 Base-Backbone interact. energy: -0.121 local terms energy: -118.281200 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -28.461 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: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -393.319034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.319034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.319034 (E_RNA) where: Base-Base interactions energy: -269.445 where: short stacking energy: -126.874 Base-Backbone interact. energy: -0.006 local terms energy: -123.868905 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -384.199251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.199251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.199251 (E_RNA) where: Base-Base interactions energy: -259.856 where: short stacking energy: -112.495 Base-Backbone interact. energy: -0.009 local terms energy: -124.334193 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -341.243671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.243671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.243671 (E_RNA) where: Base-Base interactions energy: -240.437 where: short stacking energy: -86.324 Base-Backbone interact. energy: -0.386 local terms energy: -100.420946 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -334.749569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.749569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.749569 (E_RNA) where: Base-Base interactions energy: -238.544 where: short stacking energy: -89.768 Base-Backbone interact. energy: -0.530 local terms energy: -95.675475 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -252.021412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.021412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.021412 (E_RNA) where: Base-Base interactions energy: -150.827 where: short stacking energy: -78.150 Base-Backbone interact. energy: -0.145 local terms energy: -101.049557 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -236.652644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.652644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.652644 (E_RNA) where: Base-Base interactions energy: -141.280 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.371 local terms energy: -95.001291 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -10.053 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: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -117.081795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.081795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.081795 (E_RNA) where: Base-Base interactions energy: -47.380 where: short stacking energy: -37.647 Base-Backbone interact. energy: -0.180 local terms energy: -69.521989 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -9.397 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -126.171744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.171744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.171744 (E_RNA) where: Base-Base interactions energy: -45.809 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.186 local terms energy: -80.176318 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -108.131891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.131891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.131891 (E_RNA) where: Base-Base interactions energy: -45.368 where: short stacking energy: -38.377 Base-Backbone interact. energy: -0.342 local terms energy: -62.421152 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -381.499669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.499669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.499669 (E_RNA) where: Base-Base interactions energy: -263.637 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.413 local terms energy: -117.449134 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -34.210 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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -373.164620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.164620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.164620 (E_RNA) where: Base-Base interactions energy: -253.927 where: short stacking energy: -105.202 Base-Backbone interact. energy: -0.985 local terms energy: -118.252085 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -33.038 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -374.102247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.102247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.102247 (E_RNA) where: Base-Base interactions energy: -254.447 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.414 local terms energy: -119.241491 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -38.047 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -340.186090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.186090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.186090 (E_RNA) where: Base-Base interactions energy: -238.730 where: short stacking energy: -79.265 Base-Backbone interact. energy: -0.276 local terms energy: -101.180542 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -18.901 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -353.258455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.258455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.258455 (E_RNA) where: Base-Base interactions energy: -258.725 where: short stacking energy: -98.681 Base-Backbone interact. energy: -0.620 local terms energy: -93.913938 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -246.529617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.529617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.529617 (E_RNA) where: Base-Base interactions energy: -151.984 where: short stacking energy: -79.365 Base-Backbone interact. energy: 0.218 local terms energy: -94.763163 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -19.434 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: 162 Temperature: 1.200000 Total energy: -247.659419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.659419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.659419 (E_RNA) where: Base-Base interactions energy: -151.864 where: short stacking energy: -68.423 Base-Backbone interact. energy: -0.857 local terms energy: -94.937898 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -133.924350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.924350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.924350 (E_RNA) where: Base-Base interactions energy: -60.559 where: short stacking energy: -51.633 Base-Backbone interact. energy: -1.260 local terms energy: -72.104978 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -12.894 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -120.976488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.976488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.976488 (E_RNA) where: Base-Base interactions energy: -48.939 where: short stacking energy: -48.935 Base-Backbone interact. energy: -0.355 local terms energy: -71.682604 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -124.647327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.647327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.647327 (E_RNA) where: Base-Base interactions energy: -54.320 where: short stacking energy: -28.052 Base-Backbone interact. energy: -0.951 local terms energy: -69.376501 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: 4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -395.729489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.729489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.729489 (E_RNA) where: Base-Base interactions energy: -272.431 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.062 local terms energy: -123.235774 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -382.275349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.275349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.275349 (E_RNA) where: Base-Base interactions energy: -260.607 where: short stacking energy: -122.415 Base-Backbone interact. energy: -0.078 local terms energy: -121.590342 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -39.109 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -347.687887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.687887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.687887 (E_RNA) where: Base-Base interactions energy: -228.953 where: short stacking energy: -99.548 Base-Backbone interact. energy: -2.594 local terms energy: -116.141242 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -346.813034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.813034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.813034 (E_RNA) where: Base-Base interactions energy: -237.893 where: short stacking energy: -95.996 Base-Backbone interact. energy: -0.896 local terms energy: -108.023560 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -325.073019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.073019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.073019 (E_RNA) where: Base-Base interactions energy: -221.555 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.566 local terms energy: -102.951253 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -278.161975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.161975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.161975 (E_RNA) where: Base-Base interactions energy: -178.006 where: short stacking energy: -73.197 Base-Backbone interact. energy: -0.115 local terms energy: -100.041079 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -12.797 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -243.744951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.744951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.744951 (E_RNA) where: Base-Base interactions energy: -154.004 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.752 local terms energy: -88.989311 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -113.336704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.336704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.336704 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -44.491 Base-Backbone interact. energy: -0.373 local terms energy: -68.573043 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -109.434915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.434915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.434915 (E_RNA) where: Base-Base interactions energy: -31.286 where: short stacking energy: -31.886 Base-Backbone interact. energy: -0.373 local terms energy: -77.776574 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -113.617620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.617620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.617620 (E_RNA) where: Base-Base interactions energy: -43.656 where: short stacking energy: -38.293 Base-Backbone interact. energy: -0.279 local terms energy: -69.682221 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -10.626 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -391.742675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.742675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.742675 (E_RNA) where: Base-Base interactions energy: -266.778 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.071 local terms energy: -124.894619 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -37.189 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -383.045011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.045011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.045011 (E_RNA) where: Base-Base interactions energy: -261.011 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.099 local terms energy: -121.934702 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -340.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.161921 (E_RNA) where: Base-Base interactions energy: -223.564 where: short stacking energy: -95.913 Base-Backbone interact. energy: -0.147 local terms energy: -116.450894 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -330.072599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.072599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.072599 (E_RNA) where: Base-Base interactions energy: -221.682 where: short stacking energy: -89.409 Base-Backbone interact. energy: -0.679 local terms energy: -107.711532 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -320.480568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.480568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.480568 (E_RNA) where: Base-Base interactions energy: -210.467 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.265 local terms energy: -109.748498 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -24.669 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -272.106559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.106559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.106559 (E_RNA) where: Base-Base interactions energy: -179.090 where: short stacking energy: -78.263 Base-Backbone interact. energy: 1.735 local terms energy: -94.751205 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -208.620032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.620032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.620032 (E_RNA) where: Base-Base interactions energy: -117.972 where: short stacking energy: -54.984 Base-Backbone interact. energy: 0.017 local terms energy: -90.665212 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -108.386514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.386514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.386514 (E_RNA) where: Base-Base interactions energy: -42.904 where: short stacking energy: -35.180 Base-Backbone interact. energy: -0.202 local terms energy: -65.281225 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -109.246012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.246012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.246012 (E_RNA) where: Base-Base interactions energy: -37.922 where: short stacking energy: -38.622 Base-Backbone interact. energy: -0.483 local terms energy: -70.840784 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -113.441303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.441303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.441303 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -31.340 Base-Backbone interact. energy: -1.211 local terms energy: -72.415680 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -390.711091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.711091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.711091 (E_RNA) where: Base-Base interactions energy: -267.213 where: short stacking energy: -118.448 Base-Backbone interact. energy: -0.711 local terms energy: -122.787264 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -337.254830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.254830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.254830 (E_RNA) where: Base-Base interactions energy: -221.224 where: short stacking energy: -101.167 Base-Backbone interact. energy: -0.044 local terms energy: -115.986538 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -366.695257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.695257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.695257 (E_RNA) where: Base-Base interactions energy: -245.533 where: short stacking energy: -101.130 Base-Backbone interact. energy: -0.004 local terms energy: -121.158568 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -32.494 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: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -336.963680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.963680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.963680 (E_RNA) where: Base-Base interactions energy: -226.852 where: short stacking energy: -95.403 Base-Backbone interact. energy: -0.620 local terms energy: -109.491890 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -337.495184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.495184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.495184 (E_RNA) where: Base-Base interactions energy: -230.917 where: short stacking energy: -92.232 Base-Backbone interact. energy: -0.675 local terms energy: -105.902768 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -287.876040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.876040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.876040 (E_RNA) where: Base-Base interactions energy: -194.304 where: short stacking energy: -81.345 Base-Backbone interact. energy: -0.572 local terms energy: -92.999311 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -215.144366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.144366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.144366 (E_RNA) where: Base-Base interactions energy: -123.942 where: short stacking energy: -53.286 Base-Backbone interact. energy: -0.567 local terms energy: -90.635651 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -112.702304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.702304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.702304 (E_RNA) where: Base-Base interactions energy: -39.676 where: short stacking energy: -25.929 Base-Backbone interact. energy: -0.632 local terms energy: -72.394407 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: 4.154 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: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -124.945134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.945134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.945134 (E_RNA) where: Base-Base interactions energy: -52.065 where: short stacking energy: -33.088 Base-Backbone interact. energy: 0.433 local terms energy: -73.312434 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -0.313 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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -108.027942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.027942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.027942 (E_RNA) where: Base-Base interactions energy: -47.387 where: short stacking energy: -40.749 Base-Backbone interact. energy: 0.511 local terms energy: -61.151282 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -400.651628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.651628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.651628 (E_RNA) where: Base-Base interactions energy: -275.590 where: short stacking energy: -126.329 Base-Backbone interact. energy: -0.170 local terms energy: -124.891759 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -35.694 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -348.474731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.474731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.474731 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -92.328 Base-Backbone interact. energy: -0.256 local terms energy: -119.224929 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -380.122531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.122531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.122531 (E_RNA) where: Base-Base interactions energy: -256.981 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.124 local terms energy: -123.017206 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -339.775027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.775027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.775027 (E_RNA) where: Base-Base interactions energy: -227.097 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.178 local terms energy: -112.499388 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -32.815 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -313.845219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.845219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.845219 (E_RNA) where: Base-Base interactions energy: -217.867 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.474 local terms energy: -95.504116 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -303.199275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.199275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.199275 (E_RNA) where: Base-Base interactions energy: -199.822 where: short stacking energy: -94.222 Base-Backbone interact. energy: -0.196 local terms energy: -103.181277 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -235.980400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.980400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.980400 (E_RNA) where: Base-Base interactions energy: -149.832 where: short stacking energy: -84.234 Base-Backbone interact. energy: -1.008 local terms energy: -85.140281 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -123.623186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.623186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.623186 (E_RNA) where: Base-Base interactions energy: -50.775 where: short stacking energy: -38.838 Base-Backbone interact. energy: -0.183 local terms energy: -72.664586 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -107.621842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.621842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.621842 (E_RNA) where: Base-Base interactions energy: -49.663 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.446 local terms energy: -57.513159 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: 5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -110.670271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.670271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.670271 (E_RNA) where: Base-Base interactions energy: -36.587 where: short stacking energy: -32.785 Base-Backbone interact. energy: -0.116 local terms energy: -73.967118 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -388.937159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.937159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.937159 (E_RNA) where: Base-Base interactions energy: -258.753 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.003 local terms energy: -130.181978 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -386.408657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.408657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.408657 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.002 local terms energy: -124.444891 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -360.089672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.089672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.089672 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -99.393 Base-Backbone interact. energy: 0.638 local terms energy: -111.996480 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -347.243541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.243541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.243541 (E_RNA) where: Base-Base interactions energy: -232.074 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.304 local terms energy: -114.866172 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -324.190513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.190513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.190513 (E_RNA) where: Base-Base interactions energy: -211.779 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.034 local terms energy: -112.377288 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -295.904520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.904520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.904520 (E_RNA) where: Base-Base interactions energy: -201.702 where: short stacking energy: -83.338 Base-Backbone interact. energy: -0.107 local terms energy: -94.096199 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -239.751140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.751140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.751140 (E_RNA) where: Base-Base interactions energy: -150.583 where: short stacking energy: -75.756 Base-Backbone interact. energy: 0.209 local terms energy: -89.377077 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -17.865 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -114.778975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.778975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.778975 (E_RNA) where: Base-Base interactions energy: -46.296 where: short stacking energy: -32.901 Base-Backbone interact. energy: -1.022 local terms energy: -67.461074 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: 1.712 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -116.208414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.208414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.208414 (E_RNA) where: Base-Base interactions energy: -51.502 where: short stacking energy: -39.917 Base-Backbone interact. energy: 1.044 local terms energy: -65.750565 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -11.773 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: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -117.280630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.280630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.280630 (E_RNA) where: Base-Base interactions energy: -46.079 where: short stacking energy: -42.810 Base-Backbone interact. energy: 0.745 local terms energy: -71.946319 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -5.195 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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -394.491027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.491027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.491027 (E_RNA) where: Base-Base interactions energy: -264.452 where: short stacking energy: -116.285 Base-Backbone interact. energy: 0.188 local terms energy: -130.227654 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -34.880 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: 168 Temperature: 0.950000 Total energy: -386.217707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.217707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.217707 (E_RNA) where: Base-Base interactions energy: -266.141 where: short stacking energy: -121.223 Base-Backbone interact. energy: 0.838 local terms energy: -120.915349 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -343.544211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.544211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.544211 (E_RNA) where: Base-Base interactions energy: -228.635 where: short stacking energy: -94.325 Base-Backbone interact. energy: -0.092 local terms energy: -114.816941 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -339.932393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.932393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.932393 (E_RNA) where: Base-Base interactions energy: -241.521 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.394 local terms energy: -98.016896 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -325.789669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.789669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.789669 (E_RNA) where: Base-Base interactions energy: -220.636 where: short stacking energy: -93.743 Base-Backbone interact. energy: -0.685 local terms energy: -104.468842 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -29.126 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: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -303.829180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.829180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.829180 (E_RNA) where: Base-Base interactions energy: -205.546 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.085 local terms energy: -98.198343 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -23.602 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -265.651023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.651023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.651023 (E_RNA) where: Base-Base interactions energy: -178.935 where: short stacking energy: -82.826 Base-Backbone interact. energy: -0.112 local terms energy: -86.603789 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -121.326750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.326750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.326750 (E_RNA) where: Base-Base interactions energy: -37.244 where: short stacking energy: -33.698 Base-Backbone interact. energy: -0.221 local terms energy: -83.861802 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -12.763 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -110.027004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.027004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.027004 (E_RNA) where: Base-Base interactions energy: -40.302 where: short stacking energy: -32.495 Base-Backbone interact. energy: -0.107 local terms energy: -69.617917 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -0.315 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -113.646987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.646987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.646987 (E_RNA) where: Base-Base interactions energy: -35.643 where: short stacking energy: -32.302 Base-Backbone interact. energy: -0.170 local terms energy: -77.834035 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -390.198628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.198628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.198628 (E_RNA) where: Base-Base interactions energy: -268.283 where: short stacking energy: -118.490 Base-Backbone interact. energy: -0.962 local terms energy: -120.953316 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -384.013347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.013347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.013347 (E_RNA) where: Base-Base interactions energy: -267.080 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.254 local terms energy: -116.680081 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -34.586 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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -341.750716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.750716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.750716 (E_RNA) where: Base-Base interactions energy: -232.789 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.040 local terms energy: -108.922078 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -344.292650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.292650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.292650 (E_RNA) where: Base-Base interactions energy: -236.457 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.111 local terms energy: -107.724555 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -30.313 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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -331.885405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.885405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.885405 (E_RNA) where: Base-Base interactions energy: -228.200 where: short stacking energy: -87.319 Base-Backbone interact. energy: -0.334 local terms energy: -103.351723 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -291.414246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.414246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.414246 (E_RNA) where: Base-Base interactions energy: -185.559 where: short stacking energy: -87.169 Base-Backbone interact. energy: -1.051 local terms energy: -104.804130 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -272.247878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.247878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.247878 (E_RNA) where: Base-Base interactions energy: -176.575 where: short stacking energy: -78.459 Base-Backbone interact. energy: -0.301 local terms energy: -95.372340 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -164.802991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.802991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.802991 (E_RNA) where: Base-Base interactions energy: -83.465 where: short stacking energy: -55.028 Base-Backbone interact. energy: 0.516 local terms energy: -81.854315 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -114.367172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.367172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.367172 (E_RNA) where: Base-Base interactions energy: -35.024 where: short stacking energy: -34.856 Base-Backbone interact. energy: -0.103 local terms energy: -79.240441 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -13.237 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -119.214177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.214177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.214177 (E_RNA) where: Base-Base interactions energy: -40.932 where: short stacking energy: -40.179 Base-Backbone interact. energy: 0.614 local terms energy: -78.896140 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -9.001 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: 170 Temperature: 0.900000 Total energy: -394.774005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.774005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.774005 (E_RNA) where: Base-Base interactions energy: -271.258 where: short stacking energy: -114.501 Base-Backbone interact. energy: -2.056 local terms energy: -121.460642 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -38.099 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -383.648794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.648794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.648794 (E_RNA) where: Base-Base interactions energy: -255.691 where: short stacking energy: -114.036 Base-Backbone interact. energy: -0.933 local terms energy: -127.025417 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -353.855232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.855232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.855232 (E_RNA) where: Base-Base interactions energy: -238.265 where: short stacking energy: -94.873 Base-Backbone interact. energy: -0.815 local terms energy: -114.775470 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -28.197 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -348.594444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.594444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.594444 (E_RNA) where: Base-Base interactions energy: -236.503 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.104 local terms energy: -111.986939 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -340.944266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.944266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.944266 (E_RNA) where: Base-Base interactions energy: -243.290 where: short stacking energy: -94.010 Base-Backbone interact. energy: -0.364 local terms energy: -97.290380 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -23.301 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: 170 Temperature: 1.150000 Total energy: -281.605773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.605773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.605773 (E_RNA) where: Base-Base interactions energy: -172.917 where: short stacking energy: -86.917 Base-Backbone interact. energy: -0.343 local terms energy: -108.345482 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -28.332 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -271.241626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.241626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.241626 (E_RNA) where: Base-Base interactions energy: -175.949 where: short stacking energy: -77.495 Base-Backbone interact. energy: -0.209 local terms energy: -95.083583 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -21.259 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -114.058557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.058557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.058557 (E_RNA) where: Base-Base interactions energy: -43.175 where: short stacking energy: -33.538 Base-Backbone interact. energy: -0.517 local terms energy: -70.366399 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: 2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -113.937413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.937413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.937413 (E_RNA) where: Base-Base interactions energy: -37.984 where: short stacking energy: -36.055 Base-Backbone interact. energy: -0.184 local terms energy: -75.769467 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -10.250 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -114.258111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.258111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.258111 (E_RNA) where: Base-Base interactions energy: -43.833 where: short stacking energy: -36.434 Base-Backbone interact. energy: -1.045 local terms energy: -69.380384 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -389.742481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.742481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.742481 (E_RNA) where: Base-Base interactions energy: -263.513 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.042 local terms energy: -126.187741 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -36.609 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -395.245014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.245014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.245014 (E_RNA) where: Base-Base interactions energy: -266.789 where: short stacking energy: -122.759 Base-Backbone interact. energy: -0.035 local terms energy: -128.420446 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -355.151224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.151224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.151224 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -107.793 Base-Backbone interact. energy: -0.002 local terms energy: -112.932837 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -331.361542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.361542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.361542 (E_RNA) where: Base-Base interactions energy: -223.948 where: short stacking energy: -95.639 Base-Backbone interact. energy: -0.641 local terms energy: -106.772674 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -27.387 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -333.492079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.492079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.492079 (E_RNA) where: Base-Base interactions energy: -224.163 where: short stacking energy: -95.731 Base-Backbone interact. energy: -1.340 local terms energy: -107.989453 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -313.586815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.586815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.586815 (E_RNA) where: Base-Base interactions energy: -206.753 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.326 local terms energy: -106.507565 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -267.387474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.387474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.387474 (E_RNA) where: Base-Base interactions energy: -171.690 where: short stacking energy: -84.775 Base-Backbone interact. energy: -1.713 local terms energy: -93.984730 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -133.315495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.315495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.315495 (E_RNA) where: Base-Base interactions energy: -52.690 where: short stacking energy: -40.992 Base-Backbone interact. energy: -0.106 local terms energy: -80.519391 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -14.598 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: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -118.104915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.104915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.104915 (E_RNA) where: Base-Base interactions energy: -48.367 where: short stacking energy: -45.598 Base-Backbone interact. energy: 1.913 local terms energy: -71.651308 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -5.648 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: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -107.727423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.727423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.727423 (E_RNA) where: Base-Base interactions energy: -44.023 where: short stacking energy: -38.140 Base-Backbone interact. energy: -0.619 local terms energy: -63.085743 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: 2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -396.102822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.102822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.102822 (E_RNA) where: Base-Base interactions energy: -272.782 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.409 local terms energy: -122.912702 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -34.779 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: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -399.964816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.964816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964816 (E_RNA) where: Base-Base interactions energy: -272.433 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.006 local terms energy: -127.526069 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -353.053609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.053609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.053609 (E_RNA) where: Base-Base interactions energy: -234.089 where: short stacking energy: -94.879 Base-Backbone interact. energy: -0.018 local terms energy: -118.946212 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -29.087 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -342.287657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.287657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.287657 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.008 local terms energy: -110.757346 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -331.329566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.329566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.329566 (E_RNA) where: Base-Base interactions energy: -217.452 where: short stacking energy: -88.041 Base-Backbone interact. energy: -0.616 local terms energy: -113.261879 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -327.184869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.184869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.184869 (E_RNA) where: Base-Base interactions energy: -221.165 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.320 local terms energy: -105.699207 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -275.604189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.604189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.604189 (E_RNA) where: Base-Base interactions energy: -172.717 where: short stacking energy: -83.334 Base-Backbone interact. energy: -0.119 local terms energy: -102.767569 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -26.470 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -115.722210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.722210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.722210 (E_RNA) where: Base-Base interactions energy: -41.375 where: short stacking energy: -34.168 Base-Backbone interact. energy: 0.578 local terms energy: -74.925359 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -11.008 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: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -112.574879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.574879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.574879 (E_RNA) where: Base-Base interactions energy: -44.605 where: short stacking energy: -38.987 Base-Backbone interact. energy: -0.150 local terms energy: -67.819749 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -110.953148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.953148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.953148 (E_RNA) where: Base-Base interactions energy: -33.744 where: short stacking energy: -33.331 Base-Backbone interact. energy: -0.149 local terms energy: -77.059934 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -11.657 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -399.675127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.675127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.675127 (E_RNA) where: Base-Base interactions energy: -279.102 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.052 local terms energy: -120.521109 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -383.061116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.061116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.061116 (E_RNA) where: Base-Base interactions energy: -258.222 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.004 local terms energy: -124.835376 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -359.507909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.507909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.507909 (E_RNA) where: Base-Base interactions energy: -253.041 where: short stacking energy: -105.145 Base-Backbone interact. energy: -0.390 local terms energy: -106.076302 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -340.661419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.661419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.661419 (E_RNA) where: Base-Base interactions energy: -232.168 where: short stacking energy: -93.580 Base-Backbone interact. energy: -0.733 local terms energy: -107.760981 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -337.055843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.055843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.055843 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -99.137 Base-Backbone interact. energy: -0.125 local terms energy: -103.585012 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -308.747438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.747438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.747438 (E_RNA) where: Base-Base interactions energy: -207.437 where: short stacking energy: -90.109 Base-Backbone interact. energy: -0.128 local terms energy: -101.182166 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -285.457592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.457592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.457592 (E_RNA) where: Base-Base interactions energy: -195.619 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.039 local terms energy: -89.799751 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -24.988 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: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -115.123383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.123383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.123383 (E_RNA) where: Base-Base interactions energy: -31.650 where: short stacking energy: -33.817 Base-Backbone interact. energy: -1.297 local terms energy: -82.176327 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -122.167547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.167547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.167547 (E_RNA) where: Base-Base interactions energy: -44.518 where: short stacking energy: -34.212 Base-Backbone interact. energy: -0.391 local terms energy: -77.259117 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -96.535166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.535166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.535166 (E_RNA) where: Base-Base interactions energy: -32.409 where: short stacking energy: -28.830 Base-Backbone interact. energy: -0.287 local terms energy: -63.839853 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: 7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -398.268329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.268329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.268329 (E_RNA) where: Base-Base interactions energy: -283.932 where: short stacking energy: -123.470 Base-Backbone interact. energy: -0.004 local terms energy: -114.332603 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -35.181 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -383.916178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.916178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.916178 (E_RNA) where: Base-Base interactions energy: -258.673 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.162 local terms energy: -125.081671 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -32.934 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -344.375817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.375817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.375817 (E_RNA) where: Base-Base interactions energy: -233.388 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.149 local terms energy: -110.839653 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -25.164 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: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -350.446538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.446538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.446538 (E_RNA) where: Base-Base interactions energy: -231.493 where: short stacking energy: -101.716 Base-Backbone interact. energy: -0.647 local terms energy: -118.306402 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -31.096 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -313.031984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.031984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.031984 (E_RNA) where: Base-Base interactions energy: -216.279 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.131 local terms energy: -96.621287 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -25.243 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -315.655258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.655258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.655258 (E_RNA) where: Base-Base interactions energy: -208.047 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.424 local terms energy: -107.184624 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -24.997 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -289.919265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.919265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.919265 (E_RNA) where: Base-Base interactions energy: -183.017 where: short stacking energy: -90.509 Base-Backbone interact. energy: -0.023 local terms energy: -106.879381 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -124.559045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.559045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.559045 (E_RNA) where: Base-Base interactions energy: -50.426 where: short stacking energy: -50.426 Base-Backbone interact. energy: -0.437 local terms energy: -73.696577 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -132.374989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.374989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.374989 (E_RNA) where: Base-Base interactions energy: -54.758 where: short stacking energy: -30.748 Base-Backbone interact. energy: -0.755 local terms energy: -76.862017 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -13.247 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -106.629856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.629856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.629856 (E_RNA) where: Base-Base interactions energy: -44.302 where: short stacking energy: -30.061 Base-Backbone interact. energy: -0.233 local terms energy: -62.095043 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: 4.696 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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -392.658679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.658679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.658679 (E_RNA) where: Base-Base interactions energy: -269.549 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.309 local terms energy: -122.800042 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -34.360 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -379.251907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.251907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.251907 (E_RNA) where: Base-Base interactions energy: -254.058 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.497 local terms energy: -124.696537 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -344.397298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.397298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.397298 (E_RNA) where: Base-Base interactions energy: -228.707 where: short stacking energy: -93.651 Base-Backbone interact. energy: -0.119 local terms energy: -115.571102 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -344.904369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.904369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.904369 (E_RNA) where: Base-Base interactions energy: -237.905 where: short stacking energy: -98.021 Base-Backbone interact. energy: -0.039 local terms energy: -106.960484 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -31.889 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -296.609621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.609621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.609621 (E_RNA) where: Base-Base interactions energy: -196.546 where: short stacking energy: -79.901 Base-Backbone interact. energy: -1.420 local terms energy: -98.643521 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -307.514757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.514757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.514757 (E_RNA) where: Base-Base interactions energy: -215.280 where: short stacking energy: -95.357 Base-Backbone interact. energy: -0.207 local terms energy: -92.028185 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -262.385180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.385180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.385180 (E_RNA) where: Base-Base interactions energy: -173.901 where: short stacking energy: -81.133 Base-Backbone interact. energy: -0.185 local terms energy: -88.299517 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -23.982 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: 175 Temperature: 1.250000 Total energy: -131.322453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.322453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.322453 (E_RNA) where: Base-Base interactions energy: -51.967 where: short stacking energy: -49.016 Base-Backbone interact. energy: -0.354 local terms energy: -79.001730 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -10.969 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: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -110.164878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.164878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.164878 (E_RNA) where: Base-Base interactions energy: -35.445 where: short stacking energy: -30.059 Base-Backbone interact. energy: -0.269 local terms energy: -74.450912 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: 5.441 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -107.366932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.366932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.366932 (E_RNA) where: Base-Base interactions energy: -33.727 where: short stacking energy: -30.593 Base-Backbone interact. energy: -0.582 local terms energy: -73.057718 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -389.355146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.355146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.355146 (E_RNA) where: Base-Base interactions energy: -271.159 where: short stacking energy: -120.611 Base-Backbone interact. energy: -0.124 local terms energy: -118.072171 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -373.223510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.223510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.223510 (E_RNA) where: Base-Base interactions energy: -258.213 where: short stacking energy: -113.917 Base-Backbone interact. energy: -0.015 local terms energy: -114.996105 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -364.132024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.132024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.132024 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.588 local terms energy: -111.639241 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -351.469336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.469336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.469336 (E_RNA) where: Base-Base interactions energy: -243.166 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.138 local terms energy: -108.165265 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -295.103100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.103100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.103100 (E_RNA) where: Base-Base interactions energy: -200.483 where: short stacking energy: -74.863 Base-Backbone interact. energy: -0.916 local terms energy: -93.704198 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -16.304 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: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -324.642302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.642302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.642302 (E_RNA) where: Base-Base interactions energy: -218.786 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.083 local terms energy: -105.773980 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -293.575265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.575265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.575265 (E_RNA) where: Base-Base interactions energy: -190.082 where: short stacking energy: -89.661 Base-Backbone interact. energy: -0.148 local terms energy: -103.345031 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -18.177 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: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -125.343504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.343504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.343504 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -47.820 Base-Backbone interact. energy: -0.241 local terms energy: -76.709872 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -4.110 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: 176 Temperature: 1.300000 Total energy: -119.330593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.330593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.330593 (E_RNA) where: Base-Base interactions energy: -34.306 where: short stacking energy: -31.973 Base-Backbone interact. energy: -0.062 local terms energy: -84.962750 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -111.041691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.041691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.041691 (E_RNA) where: Base-Base interactions energy: -29.431 where: short stacking energy: -27.698 Base-Backbone interact. energy: 1.309 local terms energy: -82.919979 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -9.813 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -394.663487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.663487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.663487 (E_RNA) where: Base-Base interactions energy: -268.703 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.148 local terms energy: -125.811806 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -36.045 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -372.607154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.607154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.607154 (E_RNA) where: Base-Base interactions energy: -249.878 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.087 local terms energy: -122.642064 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -30.718 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: 177 Temperature: 1.000000 Total energy: -382.241506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.241506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.241506 (E_RNA) where: Base-Base interactions energy: -262.765 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.010 local terms energy: -119.465996 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -324.756438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.756438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.756438 (E_RNA) where: Base-Base interactions energy: -219.617 where: short stacking energy: -100.233 Base-Backbone interact. energy: -0.292 local terms energy: -104.847406 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -339.505919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.505919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.505919 (E_RNA) where: Base-Base interactions energy: -230.765 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.163 local terms energy: -108.578350 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -324.297602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.297602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.297602 (E_RNA) where: Base-Base interactions energy: -218.873 where: short stacking energy: -98.354 Base-Backbone interact. energy: -0.579 local terms energy: -104.845286 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -284.802981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.802981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.802981 (E_RNA) where: Base-Base interactions energy: -173.597 where: short stacking energy: -87.971 Base-Backbone interact. energy: -0.131 local terms energy: -111.074964 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -119.344896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.344896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.344896 (E_RNA) where: Base-Base interactions energy: -44.920 where: short stacking energy: -38.617 Base-Backbone interact. energy: -1.172 local terms energy: -73.252626 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -8.050 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: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -118.192211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.192211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.192211 (E_RNA) where: Base-Base interactions energy: -47.482 where: short stacking energy: -38.246 Base-Backbone interact. energy: 1.377 local terms energy: -72.087661 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -9.393 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: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -111.205009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.205009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.205009 (E_RNA) where: Base-Base interactions energy: -42.434 where: short stacking energy: -37.606 Base-Backbone interact. energy: -0.236 local terms energy: -68.534812 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -395.289723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.289723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.289723 (E_RNA) where: Base-Base interactions energy: -268.392 where: short stacking energy: -121.848 Base-Backbone interact. energy: -0.163 local terms energy: -126.734046 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -356.135985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.135985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.135985 (E_RNA) where: Base-Base interactions energy: -249.931 where: short stacking energy: -102.228 Base-Backbone interact. energy: -0.084 local terms energy: -106.120636 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -367.039365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.039365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.039365 (E_RNA) where: Base-Base interactions energy: -254.229 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.544 local terms energy: -112.266414 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -27.656 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -334.398112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.398112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.398112 (E_RNA) where: Base-Base interactions energy: -228.440 where: short stacking energy: -93.523 Base-Backbone interact. energy: -0.798 local terms energy: -105.160046 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -341.810631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.810631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.810631 (E_RNA) where: Base-Base interactions energy: -234.466 where: short stacking energy: -93.092 Base-Backbone interact. energy: -0.571 local terms energy: -106.773540 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -315.918505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.918505 (E_RNA) where: Base-Base interactions energy: -211.409 where: short stacking energy: -84.213 Base-Backbone interact. energy: -0.068 local terms energy: -104.441259 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -265.389441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.389441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.389441 (E_RNA) where: Base-Base interactions energy: -169.422 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.497 local terms energy: -95.470490 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -22.298 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -120.021138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.021138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.021138 (E_RNA) where: Base-Base interactions energy: -38.007 where: short stacking energy: -33.913 Base-Backbone interact. energy: -0.630 local terms energy: -81.384099 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -117.244112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.244112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.244112 (E_RNA) where: Base-Base interactions energy: -43.623 where: short stacking energy: -37.465 Base-Backbone interact. energy: -0.389 local terms energy: -73.231667 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -8.729 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -112.376708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.376708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.376708 (E_RNA) where: Base-Base interactions energy: -50.780 where: short stacking energy: -47.629 Base-Backbone interact. energy: -0.056 local terms energy: -61.541098 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -9.697 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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -387.087275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.087275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.087275 (E_RNA) where: Base-Base interactions energy: -258.873 where: short stacking energy: -117.390 Base-Backbone interact. energy: -1.425 local terms energy: -126.789717 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -391.236241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.236241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.236241 (E_RNA) where: Base-Base interactions energy: -265.007 where: short stacking energy: -124.947 Base-Backbone interact. energy: -0.349 local terms energy: -125.880191 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -344.637046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.637046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.637046 (E_RNA) where: Base-Base interactions energy: -234.357 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.472 local terms energy: -109.807708 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -346.908765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.908765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.908765 (E_RNA) where: Base-Base interactions energy: -235.869 where: short stacking energy: -94.188 Base-Backbone interact. energy: -0.073 local terms energy: -110.966560 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -331.142098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.142098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.142098 (E_RNA) where: Base-Base interactions energy: -231.511 where: short stacking energy: -92.005 Base-Backbone interact. energy: -0.153 local terms energy: -99.477198 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -23.381 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: 179 Temperature: 1.150000 Total energy: -313.641382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.641382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.641382 (E_RNA) where: Base-Base interactions energy: -212.770 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.059 local terms energy: -100.811915 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -22.209 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -261.292251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.292251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.292251 (E_RNA) where: Base-Base interactions energy: -173.161 where: short stacking energy: -82.042 Base-Backbone interact. energy: -2.372 local terms energy: -85.759397 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -124.823604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.823604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.823604 (E_RNA) where: Base-Base interactions energy: -42.929 where: short stacking energy: -37.983 Base-Backbone interact. energy: -0.271 local terms energy: -81.623644 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -6.027 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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -122.437001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.437001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.437001 (E_RNA) where: Base-Base interactions energy: -43.110 where: short stacking energy: -37.376 Base-Backbone interact. energy: -0.082 local terms energy: -79.245008 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -1.870 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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -101.273843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.273843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.273843 (E_RNA) where: Base-Base interactions energy: -36.026 where: short stacking energy: -24.559 Base-Backbone interact. energy: -0.490 local terms energy: -64.757410 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: 4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -389.485044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.485044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.485044 (E_RNA) where: Base-Base interactions energy: -260.853 where: short stacking energy: -114.981 Base-Backbone interact. energy: 0.772 local terms energy: -129.404452 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -376.623534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.623534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.623534 (E_RNA) where: Base-Base interactions energy: -255.271 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.286 local terms energy: -121.066540 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -349.914232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.914232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.914232 (E_RNA) where: Base-Base interactions energy: -236.782 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.624 local terms energy: -112.508172 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -28.084 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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -330.747272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.747272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.747272 (E_RNA) where: Base-Base interactions energy: -226.271 where: short stacking energy: -88.945 Base-Backbone interact. energy: -0.736 local terms energy: -103.740742 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -26.158 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -318.018288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.018288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.018288 (E_RNA) where: Base-Base interactions energy: -214.329 where: short stacking energy: -83.804 Base-Backbone interact. energy: 0.397 local terms energy: -104.085905 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -331.445944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.445944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.445944 (E_RNA) where: Base-Base interactions energy: -234.175 where: short stacking energy: -98.163 Base-Backbone interact. energy: -0.212 local terms energy: -97.058655 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -274.477972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.477972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.477972 (E_RNA) where: Base-Base interactions energy: -168.992 where: short stacking energy: -82.545 Base-Backbone interact. energy: -0.164 local terms energy: -105.322227 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -117.170108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.170108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.170108 (E_RNA) where: Base-Base interactions energy: -49.845 where: short stacking energy: -42.492 Base-Backbone interact. energy: 4.153 local terms energy: -71.479000 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -6.032 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -112.453384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.453384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.453384 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -36.453 Base-Backbone interact. energy: -0.448 local terms energy: -73.665508 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -8.905 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: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -117.427345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.427345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.427345 (E_RNA) where: Base-Base interactions energy: -49.252 where: short stacking energy: -35.326 Base-Backbone interact. energy: -0.401 local terms energy: -67.774064 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -2.262 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -399.733423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.733423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.733423 (E_RNA) where: Base-Base interactions energy: -269.975 where: short stacking energy: -124.508 Base-Backbone interact. energy: -2.673 local terms energy: -127.085504 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -375.653080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.653080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.653080 (E_RNA) where: Base-Base interactions energy: -258.663 where: short stacking energy: -112.649 Base-Backbone interact. energy: -0.008 local terms energy: -116.981465 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -336.083775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.083775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.083775 (E_RNA) where: Base-Base interactions energy: -227.944 where: short stacking energy: -98.236 Base-Backbone interact. energy: -1.510 local terms energy: -106.629883 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -342.834293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.834293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.834293 (E_RNA) where: Base-Base interactions energy: -229.074 where: short stacking energy: -99.325 Base-Backbone interact. energy: -0.444 local terms energy: -113.316269 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -305.394050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.394050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.394050 (E_RNA) where: Base-Base interactions energy: -212.412 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.172 local terms energy: -92.810101 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -278.808574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.808574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.808574 (E_RNA) where: Base-Base interactions energy: -175.321 where: short stacking energy: -81.216 Base-Backbone interact. energy: -0.046 local terms energy: -103.441376 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -324.376313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.376313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.376313 (E_RNA) where: Base-Base interactions energy: -210.600 where: short stacking energy: -82.007 Base-Backbone interact. energy: -0.193 local terms energy: -113.582569 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -27.913 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -121.559257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.559257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.559257 (E_RNA) where: Base-Base interactions energy: -46.630 where: short stacking energy: -35.095 Base-Backbone interact. energy: 0.240 local terms energy: -75.168884 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -115.726883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.726883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.726883 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.969 local terms energy: -78.732894 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -9.086 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: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -100.214881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.214881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.214881 (E_RNA) where: Base-Base interactions energy: -36.427 where: short stacking energy: -34.679 Base-Backbone interact. energy: -0.354 local terms energy: -63.433314 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: 2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -388.905341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.905341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.905341 (E_RNA) where: Base-Base interactions energy: -272.964 where: short stacking energy: -118.012 Base-Backbone interact. energy: -0.166 local terms energy: -115.775862 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -388.333636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.333636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.333636 (E_RNA) where: Base-Base interactions energy: -262.132 where: short stacking energy: -110.421 Base-Backbone interact. energy: -0.243 local terms energy: -125.958618 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -351.472826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.472826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.472826 (E_RNA) where: Base-Base interactions energy: -235.376 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.009 local terms energy: -116.087752 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -336.652709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.652709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.652709 (E_RNA) where: Base-Base interactions energy: -227.401 where: short stacking energy: -90.692 Base-Backbone interact. energy: -0.144 local terms energy: -109.107604 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -298.187258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.187258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.187258 (E_RNA) where: Base-Base interactions energy: -187.461 where: short stacking energy: -83.216 Base-Backbone interact. energy: -0.036 local terms energy: -110.690266 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -28.900 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -306.027834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.027834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.027834 (E_RNA) where: Base-Base interactions energy: -196.217 where: short stacking energy: -92.527 Base-Backbone interact. energy: 0.250 local terms energy: -110.061789 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -336.287839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.287839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.287839 (E_RNA) where: Base-Base interactions energy: -235.301 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.560 local terms energy: -100.426472 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -26.520 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: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -127.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.489422 (E_RNA) where: Base-Base interactions energy: -51.680 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.141 local terms energy: -75.669068 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -126.519077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.519077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.519077 (E_RNA) where: Base-Base interactions energy: -38.311 where: short stacking energy: -37.597 Base-Backbone interact. energy: -0.152 local terms energy: -88.056703 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -9.035 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -109.112550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.112550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.112550 (E_RNA) where: Base-Base interactions energy: -48.362 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.271 local terms energy: -60.479447 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -389.085050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.085050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.085050 (E_RNA) where: Base-Base interactions energy: -263.390 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.003 local terms energy: -125.692755 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -356.321683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.321683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.321683 (E_RNA) where: Base-Base interactions energy: -240.831 where: short stacking energy: -102.226 Base-Backbone interact. energy: -0.052 local terms energy: -115.438549 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -377.333458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.333458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.333458 (E_RNA) where: Base-Base interactions energy: -263.442 where: short stacking energy: -116.823 Base-Backbone interact. energy: -0.007 local terms energy: -113.884959 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -28.774 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: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -327.444735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.444735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.444735 (E_RNA) where: Base-Base interactions energy: -221.178 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.591 local terms energy: -105.675625 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -301.576217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.576217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.576217 (E_RNA) where: Base-Base interactions energy: -204.990 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.408 local terms energy: -96.178036 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -328.155914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.155914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.155914 (E_RNA) where: Base-Base interactions energy: -221.429 where: short stacking energy: -87.857 Base-Backbone interact. energy: -1.477 local terms energy: -105.249520 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -314.049416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.049416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.049416 (E_RNA) where: Base-Base interactions energy: -201.504 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.561 local terms energy: -111.984552 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -27.060 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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -116.646650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.646650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.646650 (E_RNA) where: Base-Base interactions energy: -55.566 where: short stacking energy: -36.879 Base-Backbone interact. energy: -0.241 local terms energy: -60.839499 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -115.638047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.638047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.638047 (E_RNA) where: Base-Base interactions energy: -45.869 where: short stacking energy: -35.803 Base-Backbone interact. energy: 0.327 local terms energy: -70.096128 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -7.391 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -121.086401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.086401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.086401 (E_RNA) where: Base-Base interactions energy: -59.990 where: short stacking energy: -36.771 Base-Backbone interact. energy: -0.780 local terms energy: -60.316075 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -10.545 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -391.748983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.748983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.748983 (E_RNA) where: Base-Base interactions energy: -265.887 where: short stacking energy: -122.529 Base-Backbone interact. energy: -0.059 local terms energy: -125.803114 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -349.565985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.565985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.565985 (E_RNA) where: Base-Base interactions energy: -234.786 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.140 local terms energy: -114.640006 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -374.250848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.250848 (E_RNA) where: Base-Base interactions energy: -251.517 where: short stacking energy: -110.048 Base-Backbone interact. energy: -0.018 local terms energy: -122.715452 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -356.354514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.354514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.354514 (E_RNA) where: Base-Base interactions energy: -250.465 where: short stacking energy: -106.334 Base-Backbone interact. energy: -0.069 local terms energy: -105.819889 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -328.245592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.245592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.245592 (E_RNA) where: Base-Base interactions energy: -221.675 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.065 local terms energy: -106.505705 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -271.098493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.098493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.098493 (E_RNA) where: Base-Base interactions energy: -172.054 where: short stacking energy: -87.019 Base-Backbone interact. energy: -1.761 local terms energy: -97.283449 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -319.622202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.622202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.622202 (E_RNA) where: Base-Base interactions energy: -223.296 where: short stacking energy: -103.820 Base-Backbone interact. energy: -1.307 local terms energy: -95.018799 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -22.669 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: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -117.576416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.576416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.576416 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -26.928 Base-Backbone interact. energy: 2.138 local terms energy: -83.067856 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -2.805 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -114.041209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.041209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.041209 (E_RNA) where: Base-Base interactions energy: -35.237 where: short stacking energy: -23.437 Base-Backbone interact. energy: -0.707 local terms energy: -78.096572 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -122.664192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.664192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.664192 (E_RNA) where: Base-Base interactions energy: -44.286 where: short stacking energy: -43.069 Base-Backbone interact. energy: -0.290 local terms energy: -78.087766 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -12.388 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -390.117298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.117298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.117298 (E_RNA) where: Base-Base interactions energy: -265.155 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.328 local terms energy: -124.634720 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -346.976575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.976575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.976575 (E_RNA) where: Base-Base interactions energy: -227.860 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.062 local terms energy: -119.055406 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -27.151 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -383.091812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.091812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.091812 (E_RNA) where: Base-Base interactions energy: -257.501 where: short stacking energy: -117.786 Base-Backbone interact. energy: -0.002 local terms energy: -125.588594 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -34.166 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -336.447922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.447922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.447922 (E_RNA) where: Base-Base interactions energy: -235.356 where: short stacking energy: -82.608 Base-Backbone interact. energy: -0.391 local terms energy: -100.700833 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -308.706323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.706323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706323 (E_RNA) where: Base-Base interactions energy: -219.967 where: short stacking energy: -91.462 Base-Backbone interact. energy: -2.306 local terms energy: -86.433262 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -20.040 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -304.458368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.458368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.458368 (E_RNA) where: Base-Base interactions energy: -205.006 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.185 local terms energy: -99.267419 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -259.806029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.806029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.806029 (E_RNA) where: Base-Base interactions energy: -151.557 where: short stacking energy: -70.412 Base-Backbone interact. energy: -0.182 local terms energy: -108.066891 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -22.304 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: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -120.643956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.643956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.643956 (E_RNA) where: Base-Base interactions energy: -58.461 where: short stacking energy: -31.594 Base-Backbone interact. energy: 2.498 local terms energy: -64.680794 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -113.271242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.271242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.271242 (E_RNA) where: Base-Base interactions energy: -31.081 where: short stacking energy: -31.180 Base-Backbone interact. energy: -0.155 local terms energy: -82.034975 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -107.664676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.664676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.664676 (E_RNA) where: Base-Base interactions energy: -45.408 where: short stacking energy: -31.203 Base-Backbone interact. energy: 0.340 local terms energy: -62.597212 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: 3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -387.529796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.529796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.529796 (E_RNA) where: Base-Base interactions energy: -257.751 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.101 local terms energy: -129.677475 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -347.879779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.879779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.879779 (E_RNA) where: Base-Base interactions energy: -227.767 where: short stacking energy: -102.175 Base-Backbone interact. energy: -2.555 local terms energy: -117.558484 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -30.223 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -382.850681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.850681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.850681 (E_RNA) where: Base-Base interactions energy: -257.124 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.001 local terms energy: -125.725007 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -35.210 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -312.344428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.344428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.344428 (E_RNA) where: Base-Base interactions energy: -206.156 where: short stacking energy: -85.292 Base-Backbone interact. energy: -0.954 local terms energy: -105.234977 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -322.319659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.319659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.319659 (E_RNA) where: Base-Base interactions energy: -213.878 where: short stacking energy: -93.095 Base-Backbone interact. energy: 0.017 local terms energy: -108.458030 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -285.792397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.792397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.792397 (E_RNA) where: Base-Base interactions energy: -187.818 where: short stacking energy: -73.195 Base-Backbone interact. energy: 2.470 local terms energy: -100.444497 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -18.561 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -271.251649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.251649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.251649 (E_RNA) where: Base-Base interactions energy: -169.151 where: short stacking energy: -71.908 Base-Backbone interact. energy: 0.978 local terms energy: -103.078242 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -23.663 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: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -120.310429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.310429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.310429 (E_RNA) where: Base-Base interactions energy: -45.694 where: short stacking energy: -22.128 Base-Backbone interact. energy: -0.143 local terms energy: -74.473412 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: 2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -113.081826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.081826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.081826 (E_RNA) where: Base-Base interactions energy: -41.425 where: short stacking energy: -41.425 Base-Backbone interact. energy: -0.250 local terms energy: -71.407214 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -9.113 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -125.754516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.754516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.754516 (E_RNA) where: Base-Base interactions energy: -60.287 where: short stacking energy: -35.452 Base-Backbone interact. energy: -0.346 local terms energy: -65.121398 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -380.572743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.572743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.572743 (E_RNA) where: Base-Base interactions energy: -253.484 where: short stacking energy: -115.490 Base-Backbone interact. energy: -0.014 local terms energy: -127.074474 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -370.798295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.798295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.798295 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.223 local terms energy: -118.670024 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -349.979345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.979345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.979345 (E_RNA) where: Base-Base interactions energy: -235.999 where: short stacking energy: -105.329 Base-Backbone interact. energy: -0.481 local terms energy: -113.499374 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -334.824871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.824871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.824871 (E_RNA) where: Base-Base interactions energy: -230.992 where: short stacking energy: -96.396 Base-Backbone interact. energy: -0.054 local terms energy: -103.778534 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -328.014217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.014217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.014217 (E_RNA) where: Base-Base interactions energy: -216.948 where: short stacking energy: -93.231 Base-Backbone interact. energy: -0.191 local terms energy: -110.874670 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -29.337 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -327.932386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.932386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.932386 (E_RNA) where: Base-Base interactions energy: -226.088 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.108 local terms energy: -101.736572 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -271.772014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.772014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.772014 (E_RNA) where: Base-Base interactions energy: -162.935 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.099 local terms energy: -108.737930 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -22.102 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -124.053789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.053789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.053789 (E_RNA) where: Base-Base interactions energy: -47.846 where: short stacking energy: -44.423 Base-Backbone interact. energy: 1.235 local terms energy: -77.442229 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -125.434376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.434376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.434376 (E_RNA) where: Base-Base interactions energy: -47.179 where: short stacking energy: -41.752 Base-Backbone interact. energy: -0.744 local terms energy: -77.510583 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -129.294048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.294048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.294048 (E_RNA) where: Base-Base interactions energy: -55.486 where: short stacking energy: -29.791 Base-Backbone interact. energy: 0.523 local terms energy: -74.330975 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -392.502979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.502979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.502979 (E_RNA) where: Base-Base interactions energy: -258.222 where: short stacking energy: -120.491 Base-Backbone interact. energy: -0.166 local terms energy: -134.115203 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -36.788 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -385.941145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.941145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.941145 (E_RNA) where: Base-Base interactions energy: -265.924 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.046 local terms energy: -119.970990 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -352.795361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.795361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.795361 (E_RNA) where: Base-Base interactions energy: -246.319 where: short stacking energy: -97.096 Base-Backbone interact. energy: -0.168 local terms energy: -106.308501 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -26.784 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -321.930111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.930111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.930111 (E_RNA) where: Base-Base interactions energy: -212.028 where: short stacking energy: -98.043 Base-Backbone interact. energy: -1.688 local terms energy: -108.214441 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -344.161370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.161370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.161370 (E_RNA) where: Base-Base interactions energy: -228.181 where: short stacking energy: -98.775 Base-Backbone interact. energy: -0.341 local terms energy: -115.639442 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -28.171 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: 188 Temperature: 1.150000 Total energy: -315.814645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.814645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.814645 (E_RNA) where: Base-Base interactions energy: -210.582 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.210 local terms energy: -105.022275 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -24.135 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -263.750755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.750755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.750755 (E_RNA) where: Base-Base interactions energy: -169.865 where: short stacking energy: -70.043 Base-Backbone interact. energy: -0.211 local terms energy: -93.674964 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -117.653057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.653057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.653057 (E_RNA) where: Base-Base interactions energy: -46.642 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.393 local terms energy: -70.618171 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -102.646716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.646716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.646716 (E_RNA) where: Base-Base interactions energy: -37.599 where: short stacking energy: -27.914 Base-Backbone interact. energy: 2.032 local terms energy: -67.079403 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -10.860 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -99.384963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.384963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.384963 (E_RNA) where: Base-Base interactions energy: -37.079 where: short stacking energy: -27.060 Base-Backbone interact. energy: -0.538 local terms energy: -61.768390 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -387.943388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.943388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.943388 (E_RNA) where: Base-Base interactions energy: -256.287 where: short stacking energy: -116.903 Base-Backbone interact. energy: -0.041 local terms energy: -131.616085 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -393.840922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.840922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.840922 (E_RNA) where: Base-Base interactions energy: -273.176 where: short stacking energy: -123.060 Base-Backbone interact. energy: -0.015 local terms energy: -120.649339 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -347.421481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.421481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.421481 (E_RNA) where: Base-Base interactions energy: -232.364 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.718 local terms energy: -114.339212 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -323.081535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.081535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.081535 (E_RNA) where: Base-Base interactions energy: -210.888 where: short stacking energy: -96.868 Base-Backbone interact. energy: 1.754 local terms energy: -113.946905 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -307.202937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.202937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.202937 (E_RNA) where: Base-Base interactions energy: -207.530 where: short stacking energy: -84.091 Base-Backbone interact. energy: -0.009 local terms energy: -99.664846 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -292.051220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.051220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.051220 (E_RNA) where: Base-Base interactions energy: -191.665 where: short stacking energy: -73.193 Base-Backbone interact. energy: -0.443 local terms energy: -99.943147 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -236.478291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.478291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.478291 (E_RNA) where: Base-Base interactions energy: -138.725 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.006 local terms energy: -97.747013 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -21.090 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -121.931232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.931232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.931232 (E_RNA) where: Base-Base interactions energy: -44.329 where: short stacking energy: -39.427 Base-Backbone interact. energy: -0.299 local terms energy: -77.303398 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: 2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -129.089859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.089859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.089859 (E_RNA) where: Base-Base interactions energy: -61.522 where: short stacking energy: -36.196 Base-Backbone interact. energy: -0.201 local terms energy: -67.366513 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -94.897342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.897342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.897342 (E_RNA) where: Base-Base interactions energy: -31.062 where: short stacking energy: -19.708 Base-Backbone interact. energy: -0.171 local terms energy: -63.664462 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: 1.231 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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -394.516094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.516094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.516094 (E_RNA) where: Base-Base interactions energy: -267.033 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.942 local terms energy: -126.540300 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -385.894023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.894023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.894023 (E_RNA) where: Base-Base interactions energy: -265.996 where: short stacking energy: -121.019 Base-Backbone interact. energy: 0.698 local terms energy: -120.596935 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -34.111 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -347.443247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.443247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.443247 (E_RNA) where: Base-Base interactions energy: -232.840 where: short stacking energy: -97.346 Base-Backbone interact. energy: 0.758 local terms energy: -115.361520 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -334.404177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.404177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.404177 (E_RNA) where: Base-Base interactions energy: -228.129 where: short stacking energy: -97.353 Base-Backbone interact. energy: 0.043 local terms energy: -106.318075 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -318.569381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.569381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.569381 (E_RNA) where: Base-Base interactions energy: -211.026 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.317 local terms energy: -107.226166 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -16.200 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -305.961206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.961206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.961206 (E_RNA) where: Base-Base interactions energy: -212.812 where: short stacking energy: -87.714 Base-Backbone interact. energy: -0.312 local terms energy: -92.837477 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -223.602160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.602160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.602160 (E_RNA) where: Base-Base interactions energy: -135.344 where: short stacking energy: -67.771 Base-Backbone interact. energy: -0.387 local terms energy: -87.870854 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -17.789 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -130.867532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.867532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.867532 (E_RNA) where: Base-Base interactions energy: -55.594 where: short stacking energy: -30.955 Base-Backbone interact. energy: -0.264 local terms energy: -75.008805 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -121.918300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.918300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.918300 (E_RNA) where: Base-Base interactions energy: -36.409 where: short stacking energy: -36.409 Base-Backbone interact. energy: -0.044 local terms energy: -85.466113 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -119.427788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.427788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.427788 (E_RNA) where: Base-Base interactions energy: -40.623 where: short stacking energy: -40.623 Base-Backbone interact. energy: -0.151 local terms energy: -78.654003 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -388.605985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.605985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.605985 (E_RNA) where: Base-Base interactions energy: -260.779 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.212 local terms energy: -127.614425 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -389.256794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.256794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.256794 (E_RNA) where: Base-Base interactions energy: -261.954 where: short stacking energy: -119.348 Base-Backbone interact. energy: 0.616 local terms energy: -127.918667 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -36.501 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: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -360.883502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.883502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.883502 (E_RNA) where: Base-Base interactions energy: -249.585 where: short stacking energy: -101.551 Base-Backbone interact. energy: -0.334 local terms energy: -110.964469 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -28.901 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -321.971227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.971227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.971227 (E_RNA) where: Base-Base interactions energy: -217.842 where: short stacking energy: -83.447 Base-Backbone interact. energy: 0.058 local terms energy: -104.187432 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -317.575435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.575435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.575435 (E_RNA) where: Base-Base interactions energy: -218.234 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.808 local terms energy: -98.533379 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -22.613 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -322.548977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.548977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.548977 (E_RNA) where: Base-Base interactions energy: -220.137 where: short stacking energy: -92.185 Base-Backbone interact. energy: -0.595 local terms energy: -101.816017 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -25.225 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -189.563219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.563219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.563219 (E_RNA) where: Base-Base interactions energy: -102.868 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.672 local terms energy: -86.022847 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -115.871833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.871833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.871833 (E_RNA) where: Base-Base interactions energy: -39.436 where: short stacking energy: -36.071 Base-Backbone interact. energy: -0.888 local terms energy: -75.547114 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -4.534 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: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -135.549710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.549710 (E_RNA) where: Base-Base interactions energy: -55.821 where: short stacking energy: -41.324 Base-Backbone interact. energy: -0.159 local terms energy: -79.569990 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -102.397221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.397221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.397221 (E_RNA) where: Base-Base interactions energy: -36.078 where: short stacking energy: -26.773 Base-Backbone interact. energy: 0.998 local terms energy: -67.316865 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -2.209 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: 192 Temperature: 0.900000 Total energy: -394.439665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.439665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.439665 (E_RNA) where: Base-Base interactions energy: -272.102 where: short stacking energy: -123.459 Base-Backbone interact. energy: -0.298 local terms energy: -122.039430 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -385.930124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.930124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.930124 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.308 local terms energy: -118.684249 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -357.575690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.575690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.575690 (E_RNA) where: Base-Base interactions energy: -245.623 where: short stacking energy: -102.903 Base-Backbone interact. energy: 0.300 local terms energy: -112.252316 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -332.507114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.507114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.507114 (E_RNA) where: Base-Base interactions energy: -228.982 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.095 local terms energy: -103.430063 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -24.753 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -331.478903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.478903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.478903 (E_RNA) where: Base-Base interactions energy: -216.804 where: short stacking energy: -87.725 Base-Backbone interact. energy: -1.228 local terms energy: -113.447032 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -307.065011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.065011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.065011 (E_RNA) where: Base-Base interactions energy: -206.166 where: short stacking energy: -88.263 Base-Backbone interact. energy: -0.246 local terms energy: -100.652922 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -211.847541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.847541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.847541 (E_RNA) where: Base-Base interactions energy: -120.282 where: short stacking energy: -58.831 Base-Backbone interact. energy: 0.201 local terms energy: -91.766763 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -117.325023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.325023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.325023 (E_RNA) where: Base-Base interactions energy: -53.215 where: short stacking energy: -30.524 Base-Backbone interact. energy: -0.391 local terms energy: -63.718705 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -121.500031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.500031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.500031 (E_RNA) where: Base-Base interactions energy: -44.137 where: short stacking energy: -40.606 Base-Backbone interact. energy: -0.261 local terms energy: -77.102171 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -5.067 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: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -103.191495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.191495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.191495 (E_RNA) where: Base-Base interactions energy: -28.770 where: short stacking energy: -28.770 Base-Backbone interact. energy: -0.186 local terms energy: -74.235600 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: 2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -396.174672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.174672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.174672 (E_RNA) where: Base-Base interactions energy: -269.066 where: short stacking energy: -122.761 Base-Backbone interact. energy: -0.286 local terms energy: -126.822963 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -386.599521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.599521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.599521 (E_RNA) where: Base-Base interactions energy: -252.055 where: short stacking energy: -116.843 Base-Backbone interact. energy: -0.074 local terms energy: -134.471092 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -356.827958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.827958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.827958 (E_RNA) where: Base-Base interactions energy: -240.626 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.360 local terms energy: -115.842763 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -329.875807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.875807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.875807 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -80.452 Base-Backbone interact. energy: -0.095 local terms energy: -112.464727 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -321.056910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.056910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.056910 (E_RNA) where: Base-Base interactions energy: -217.232 where: short stacking energy: -91.671 Base-Backbone interact. energy: -0.318 local terms energy: -103.507236 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -284.677472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.677472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.677472 (E_RNA) where: Base-Base interactions energy: -189.726 where: short stacking energy: -85.134 Base-Backbone interact. energy: -0.254 local terms energy: -94.697562 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -224.064527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.064527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.064527 (E_RNA) where: Base-Base interactions energy: -130.653 where: short stacking energy: -70.572 Base-Backbone interact. energy: -0.003 local terms energy: -93.409164 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -15.287 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: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -143.447320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.447320 (E_RNA) where: Base-Base interactions energy: -70.856 where: short stacking energy: -46.738 Base-Backbone interact. energy: -0.320 local terms energy: -72.271235 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -118.350165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.350165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.350165 (E_RNA) where: Base-Base interactions energy: -45.039 where: short stacking energy: -33.880 Base-Backbone interact. energy: -0.385 local terms energy: -72.926769 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -7.619 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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -106.455200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.455200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.455200 (E_RNA) where: Base-Base interactions energy: -42.978 where: short stacking energy: -28.128 Base-Backbone interact. energy: -0.946 local terms energy: -62.530476 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: 4.073 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -386.312643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.312643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.312643 (E_RNA) where: Base-Base interactions energy: -269.703 where: short stacking energy: -123.801 Base-Backbone interact. energy: -0.003 local terms energy: -116.606619 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -389.168413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.168413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.168413 (E_RNA) where: Base-Base interactions energy: -271.444 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.394 local terms energy: -117.329870 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -38.518 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -357.672016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.672016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.672016 (E_RNA) where: Base-Base interactions energy: -249.847 where: short stacking energy: -104.485 Base-Backbone interact. energy: -0.005 local terms energy: -107.820821 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -351.557233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.557233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.557233 (E_RNA) where: Base-Base interactions energy: -245.902 where: short stacking energy: -99.538 Base-Backbone interact. energy: -0.002 local terms energy: -105.653071 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -334.137959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.137959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.137959 (E_RNA) where: Base-Base interactions energy: -232.126 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.045 local terms energy: -101.966676 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -28.598 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: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -302.327915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.327915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.327915 (E_RNA) where: Base-Base interactions energy: -198.095 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.075 local terms energy: -104.157617 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -225.017134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.017134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.017134 (E_RNA) where: Base-Base interactions energy: -141.689 where: short stacking energy: -72.640 Base-Backbone interact. energy: -0.206 local terms energy: -83.122898 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -17.603 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: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -145.166491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.166491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.166491 (E_RNA) where: Base-Base interactions energy: -86.253 where: short stacking energy: -57.551 Base-Backbone interact. energy: -0.211 local terms energy: -58.703005 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -13.016 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: 194 Temperature: 1.300000 Total energy: -110.459833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.459833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.459833 (E_RNA) where: Base-Base interactions energy: -40.168 where: short stacking energy: -35.713 Base-Backbone interact. energy: 0.476 local terms energy: -70.767167 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -107.087217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.087217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.087217 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -34.486 Base-Backbone interact. energy: 0.222 local terms energy: -72.115624 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -12.045 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -387.519826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.519826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.519826 (E_RNA) where: Base-Base interactions energy: -265.214 where: short stacking energy: -120.541 Base-Backbone interact. energy: -1.475 local terms energy: -120.830308 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -376.424068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.424068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.424068 (E_RNA) where: Base-Base interactions energy: -247.162 where: short stacking energy: -109.132 Base-Backbone interact. energy: -1.386 local terms energy: -127.875650 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.108 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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -356.402645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.402645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.402645 (E_RNA) where: Base-Base interactions energy: -241.207 where: short stacking energy: -100.388 Base-Backbone interact. energy: 0.265 local terms energy: -115.460399 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -32.705 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -345.541128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.541128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.541128 (E_RNA) where: Base-Base interactions energy: -233.093 where: short stacking energy: -87.024 Base-Backbone interact. energy: -0.133 local terms energy: -112.314525 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -320.846517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.846517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.846517 (E_RNA) where: Base-Base interactions energy: -223.246 where: short stacking energy: -95.131 Base-Backbone interact. energy: 3.292 local terms energy: -100.892853 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -328.278135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.278135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.278135 (E_RNA) where: Base-Base interactions energy: -218.653 where: short stacking energy: -97.945 Base-Backbone interact. energy: -0.180 local terms energy: -109.445000 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -28.814 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -235.161534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.161534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.161534 (E_RNA) where: Base-Base interactions energy: -145.433 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.650 local terms energy: -89.078477 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -110.828728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.828728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.828728 (E_RNA) where: Base-Base interactions energy: -49.584 where: short stacking energy: -47.128 Base-Backbone interact. energy: -0.172 local terms energy: -61.072786 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -10.705 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -12.358 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -118.470850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.470850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.470850 (E_RNA) where: Base-Base interactions energy: -35.506 where: short stacking energy: -30.737 Base-Backbone interact. energy: 0.037 local terms energy: -83.001473 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -103.726917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.726917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.726917 (E_RNA) where: Base-Base interactions energy: -41.510 where: short stacking energy: -35.471 Base-Backbone interact. energy: -0.055 local terms energy: -62.162368 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -398.801352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.801352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.801352 (E_RNA) where: Base-Base interactions energy: -270.210 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.077 local terms energy: -128.514687 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -377.365798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.365798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.365798 (E_RNA) where: Base-Base interactions energy: -258.493 where: short stacking energy: -109.962 Base-Backbone interact. energy: -0.288 local terms energy: -118.584062 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -346.223051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.223051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.223051 (E_RNA) where: Base-Base interactions energy: -243.296 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.010 local terms energy: -102.917037 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -359.375494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.375494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.375494 (E_RNA) where: Base-Base interactions energy: -251.889 where: short stacking energy: -105.757 Base-Backbone interact. energy: -0.149 local terms energy: -107.337392 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -325.188751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.188751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.188751 (E_RNA) where: Base-Base interactions energy: -211.977 where: short stacking energy: -85.339 Base-Backbone interact. energy: -0.342 local terms energy: -112.869067 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -326.122790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.122790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.122790 (E_RNA) where: Base-Base interactions energy: -218.873 where: short stacking energy: -89.898 Base-Backbone interact. energy: 0.347 local terms energy: -107.597111 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -25.306 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -252.290718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.290718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.290718 (E_RNA) where: Base-Base interactions energy: -164.328 where: short stacking energy: -78.406 Base-Backbone interact. energy: -0.960 local terms energy: -87.002730 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -16.977 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: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -152.422527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.422527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.422527 (E_RNA) where: Base-Base interactions energy: -70.158 where: short stacking energy: -47.049 Base-Backbone interact. energy: 0.950 local terms energy: -83.214928 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -13.074 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: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -127.069218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.069218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.069218 (E_RNA) where: Base-Base interactions energy: -44.481 where: short stacking energy: -29.304 Base-Backbone interact. energy: -0.384 local terms energy: -82.204017 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -2.091 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: 196 Temperature: 1.350000 Total energy: -112.172291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.172291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.172291 (E_RNA) where: Base-Base interactions energy: -49.383 where: short stacking energy: -39.980 Base-Backbone interact. energy: 1.450 local terms energy: -64.239227 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -3.653 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -391.885795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.885795 (E_RNA) where: Base-Base interactions energy: -268.136 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.316 local terms energy: -123.434094 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -352.044695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.044695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.044695 (E_RNA) where: Base-Base interactions energy: -242.277 where: short stacking energy: -90.509 Base-Backbone interact. energy: -0.175 local terms energy: -109.592677 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -24.984 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -380.013844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.013844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.013844 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.631 local terms energy: -129.669111 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -331.805319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.805319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.805319 (E_RNA) where: Base-Base interactions energy: -227.395 where: short stacking energy: -92.226 Base-Backbone interact. energy: -0.322 local terms energy: -104.088638 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -316.349807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.349807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.349807 (E_RNA) where: Base-Base interactions energy: -215.438 where: short stacking energy: -95.775 Base-Backbone interact. energy: -0.328 local terms energy: -100.584009 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -32.003 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -341.692586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.692586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.692586 (E_RNA) where: Base-Base interactions energy: -228.165 where: short stacking energy: -95.813 Base-Backbone interact. energy: -0.080 local terms energy: -113.448120 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -258.329219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.329219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.329219 (E_RNA) where: Base-Base interactions energy: -166.955 where: short stacking energy: -88.287 Base-Backbone interact. energy: -0.277 local terms energy: -91.097048 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -20.557 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -165.966336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.966336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.966336 (E_RNA) where: Base-Base interactions energy: -89.678 where: short stacking energy: -55.978 Base-Backbone interact. energy: -1.149 local terms energy: -75.140253 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -11.505 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: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -105.745998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.745998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.745998 (E_RNA) where: Base-Base interactions energy: -38.247 where: short stacking energy: -34.466 Base-Backbone interact. energy: -0.301 local terms energy: -67.197355 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -14.986 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -100.702028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.702028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.702028 (E_RNA) where: Base-Base interactions energy: -43.613 where: short stacking energy: -39.465 Base-Backbone interact. energy: 1.191 local terms energy: -58.280182 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -391.009335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.009335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.009335 (E_RNA) where: Base-Base interactions energy: -264.495 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.217 local terms energy: -126.297221 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -356.616590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.616590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.616590 (E_RNA) where: Base-Base interactions energy: -238.700 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.437 local terms energy: -117.479829 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -387.437101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.437101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.437101 (E_RNA) where: Base-Base interactions energy: -263.759 where: short stacking energy: -121.224 Base-Backbone interact. energy: -0.054 local terms energy: -123.623617 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.506 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -339.530879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.530879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.530879 (E_RNA) where: Base-Base interactions energy: -223.905 where: short stacking energy: -93.204 Base-Backbone interact. energy: -0.407 local terms energy: -115.219183 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -319.604617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.604617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.604617 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -93.787 Base-Backbone interact. energy: 1.662 local terms energy: -98.120455 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -21.905 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: 198 Temperature: 1.150000 Total energy: -309.918746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.918746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.918746 (E_RNA) where: Base-Base interactions energy: -202.734 where: short stacking energy: -88.454 Base-Backbone interact. energy: -0.086 local terms energy: -107.099435 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -23.112 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -275.579685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.579685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.579685 (E_RNA) where: Base-Base interactions energy: -174.882 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.091 local terms energy: -100.607137 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -147.954317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.954317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.954317 (E_RNA) where: Base-Base interactions energy: -81.188 where: short stacking energy: -41.986 Base-Backbone interact. energy: -0.356 local terms energy: -66.410434 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -107.125091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.125091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.125091 (E_RNA) where: Base-Base interactions energy: -45.221 where: short stacking energy: -34.531 Base-Backbone interact. energy: -0.024 local terms energy: -61.879691 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -0.617 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: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -111.575084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.575084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.575084 (E_RNA) where: Base-Base interactions energy: -29.799 where: short stacking energy: -28.310 Base-Backbone interact. energy: -0.166 local terms energy: -81.609364 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -15.749 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: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -392.215090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.215090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.215090 (E_RNA) where: Base-Base interactions energy: -258.502 where: short stacking energy: -113.582 Base-Backbone interact. energy: -0.829 local terms energy: -132.884007 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -37.279 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -386.653434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.653434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.653434 (E_RNA) where: Base-Base interactions energy: -265.557 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.067 local terms energy: -121.029762 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -35.747 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -361.843565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.843565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.843565 (E_RNA) where: Base-Base interactions energy: -244.604 where: short stacking energy: -94.251 Base-Backbone interact. energy: 0.287 local terms energy: -117.527180 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -26.103 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: 199 Temperature: 1.050000 Total energy: -343.792258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.792258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.792258 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -100.703 Base-Backbone interact. energy: -0.321 local terms energy: -111.794164 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -334.381439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.381439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.381439 (E_RNA) where: Base-Base interactions energy: -237.115 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.886 local terms energy: -96.380259 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -24.756 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -296.608506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.608506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.608506 (E_RNA) where: Base-Base interactions energy: -199.707 where: short stacking energy: -79.171 Base-Backbone interact. energy: -0.153 local terms energy: -96.748092 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -261.212173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.212173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.212173 (E_RNA) where: Base-Base interactions energy: -170.731 where: short stacking energy: -80.340 Base-Backbone interact. energy: 0.302 local terms energy: -90.782874 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -24.326 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -132.365890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.365890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.365890 (E_RNA) where: Base-Base interactions energy: -57.426 where: short stacking energy: -30.877 Base-Backbone interact. energy: -1.110 local terms energy: -73.830296 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -129.488235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.488235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.488235 (E_RNA) where: Base-Base interactions energy: -73.534 where: short stacking energy: -33.762 Base-Backbone interact. energy: 0.038 local terms energy: -55.991441 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: 0.443 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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -100.495273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.495273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.495273 (E_RNA) where: Base-Base interactions energy: -34.355 where: short stacking energy: -32.154 Base-Backbone interact. energy: -0.324 local terms energy: -65.815889 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -0.909 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: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -386.984711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.984711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.984711 (E_RNA) where: Base-Base interactions energy: -263.482 where: short stacking energy: -112.255 Base-Backbone interact. energy: -0.492 local terms energy: -123.010794 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -381.724666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.724666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.724666 (E_RNA) where: Base-Base interactions energy: -257.849 where: short stacking energy: -116.048 Base-Backbone interact. energy: 0.480 local terms energy: -124.356057 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -33.062 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -351.676784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.676784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.676784 (E_RNA) where: Base-Base interactions energy: -243.797 where: short stacking energy: -103.914 Base-Backbone interact. energy: -0.064 local terms energy: -107.815787 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -343.716374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.716374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.716374 (E_RNA) where: Base-Base interactions energy: -235.319 where: short stacking energy: -91.840 Base-Backbone interact. energy: 0.338 local terms energy: -108.734883 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -318.433588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.433588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.433588 (E_RNA) where: Base-Base interactions energy: -216.434 where: short stacking energy: -92.090 Base-Backbone interact. energy: -0.200 local terms energy: -101.800371 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -20.998 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -304.270363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.270363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.270363 (E_RNA) where: Base-Base interactions energy: -206.016 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.147 local terms energy: -98.107565 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -283.943244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943244 (E_RNA) where: Base-Base interactions energy: -174.039 where: short stacking energy: -83.717 Base-Backbone interact. energy: -0.425 local terms energy: -109.479611 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -116.855790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.855790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.855790 (E_RNA) where: Base-Base interactions energy: -43.312 where: short stacking energy: -43.045 Base-Backbone interact. energy: -0.135 local terms energy: -73.408867 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -12.521 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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -126.182817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.182817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.182817 (E_RNA) where: Base-Base interactions energy: -45.129 where: short stacking energy: -44.161 Base-Backbone interact. energy: -0.442 local terms energy: -80.612137 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -6.710 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: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -107.843272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.843272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.843272 (E_RNA) where: Base-Base interactions energy: -34.680 where: short stacking energy: -33.763 Base-Backbone interact. energy: -0.253 local terms energy: -72.910318 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -0.754 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -385.521438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.521438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.521438 (E_RNA) where: Base-Base interactions energy: -261.967 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.004 local terms energy: -123.549987 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -387.429025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.429025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.429025 (E_RNA) where: Base-Base interactions energy: -261.168 where: short stacking energy: -119.887 Base-Backbone interact. energy: 0.021 local terms energy: -126.281491 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -345.155775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.155775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.155775 (E_RNA) where: Base-Base interactions energy: -236.518 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.061 local terms energy: -108.576822 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -333.676247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.676247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.676247 (E_RNA) where: Base-Base interactions energy: -224.567 where: short stacking energy: -84.051 Base-Backbone interact. energy: 0.054 local terms energy: -109.163852 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -26.767 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -333.527727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.527727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.527727 (E_RNA) where: Base-Base interactions energy: -227.749 where: short stacking energy: -90.002 Base-Backbone interact. energy: -0.022 local terms energy: -105.756548 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -306.042646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.042646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.042646 (E_RNA) where: Base-Base interactions energy: -215.450 where: short stacking energy: -96.111 Base-Backbone interact. energy: -0.752 local terms energy: -89.840288 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -261.736860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.736860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.736860 (E_RNA) where: Base-Base interactions energy: -162.839 where: short stacking energy: -76.303 Base-Backbone interact. energy: -0.149 local terms energy: -98.748595 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -21.907 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -110.960045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.960045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.960045 (E_RNA) where: Base-Base interactions energy: -36.454 where: short stacking energy: -23.090 Base-Backbone interact. energy: -0.702 local terms energy: -73.804627 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -18.554 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -114.018382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.018382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.018382 (E_RNA) where: Base-Base interactions energy: -39.249 where: short stacking energy: -28.446 Base-Backbone interact. energy: 0.686 local terms energy: -75.454874 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -18.355 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: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -103.800238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.800238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.800238 (E_RNA) where: Base-Base interactions energy: -28.665 where: short stacking energy: -18.949 Base-Backbone interact. energy: -0.172 local terms energy: -74.963002 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -380.006859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.006859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.006859 (E_RNA) where: Base-Base interactions energy: -254.463 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.117 local terms energy: -125.426575 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -386.703614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.703614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.703614 (E_RNA) where: Base-Base interactions energy: -266.291 where: short stacking energy: -123.602 Base-Backbone interact. energy: -0.527 local terms energy: -119.886338 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -35.403 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: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -343.387228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.387228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.387228 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -94.809 Base-Backbone interact. energy: -0.049 local terms energy: -112.820118 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -358.227486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.227486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.227486 (E_RNA) where: Base-Base interactions energy: -248.052 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.342 local terms energy: -109.833884 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -327.192503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.192503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.192503 (E_RNA) where: Base-Base interactions energy: -217.482 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.431 local terms energy: -109.280167 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -321.745697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.745697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.745697 (E_RNA) where: Base-Base interactions energy: -219.232 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.010 local terms energy: -102.503775 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -273.169639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.169639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.169639 (E_RNA) where: Base-Base interactions energy: -171.254 where: short stacking energy: -79.852 Base-Backbone interact. energy: -0.461 local terms energy: -101.454460 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -127.345899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.345899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.345899 (E_RNA) where: Base-Base interactions energy: -44.216 where: short stacking energy: -32.188 Base-Backbone interact. energy: -0.346 local terms energy: -82.784255 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -6.888 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: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -117.345424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.345424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.345424 (E_RNA) where: Base-Base interactions energy: -45.335 where: short stacking energy: -33.866 Base-Backbone interact. energy: -0.166 local terms energy: -71.844766 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -138.478609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.478609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.478609 (E_RNA) where: Base-Base interactions energy: -83.394 where: short stacking energy: -27.957 Base-Backbone interact. energy: -0.357 local terms energy: -54.727686 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -1.777 tors. eta vs tors. theta energy: 5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -388.017418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.017418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.017418 (E_RNA) where: Base-Base interactions energy: -260.625 where: short stacking energy: -114.298 Base-Backbone interact. energy: -0.007 local terms energy: -127.385354 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -375.469980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.469980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.469980 (E_RNA) where: Base-Base interactions energy: -253.084 where: short stacking energy: -106.145 Base-Backbone interact. energy: -0.028 local terms energy: -122.357969 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -32.876 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: 203 Temperature: 1.000000 Total energy: -337.629802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.629802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.629802 (E_RNA) where: Base-Base interactions energy: -231.081 where: short stacking energy: -83.957 Base-Backbone interact. energy: -0.154 local terms energy: -106.394768 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -346.400967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.400967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.400967 (E_RNA) where: Base-Base interactions energy: -238.428 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.398 local terms energy: -107.575501 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -352.960451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.960451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.960451 (E_RNA) where: Base-Base interactions energy: -239.233 where: short stacking energy: -95.892 Base-Backbone interact. energy: -0.916 local terms energy: -112.811250 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -25.737 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -293.894063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.894063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.894063 (E_RNA) where: Base-Base interactions energy: -187.723 where: short stacking energy: -99.291 Base-Backbone interact. energy: -0.309 local terms energy: -105.862382 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -299.987069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.987069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.987069 (E_RNA) where: Base-Base interactions energy: -208.021 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.842 local terms energy: -91.124254 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -22.836 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: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -127.833754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.833754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.833754 (E_RNA) where: Base-Base interactions energy: -43.976 where: short stacking energy: -43.976 Base-Backbone interact. energy: -0.162 local terms energy: -83.696011 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -125.196676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.196676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.196676 (E_RNA) where: Base-Base interactions energy: -46.733 where: short stacking energy: -28.793 Base-Backbone interact. energy: 0.008 local terms energy: -78.471688 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: 2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -121.143809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.143809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.143809 (E_RNA) where: Base-Base interactions energy: -62.304 where: short stacking energy: -35.527 Base-Backbone interact. energy: 0.903 local terms energy: -59.742154 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -391.384863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.384863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.384863 (E_RNA) where: Base-Base interactions energy: -264.658 where: short stacking energy: -119.744 Base-Backbone interact. energy: -0.008 local terms energy: -126.718735 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -383.838798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838798 (E_RNA) where: Base-Base interactions energy: -250.158 where: short stacking energy: -111.730 Base-Backbone interact. energy: -1.055 local terms energy: -132.624969 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -37.249 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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -338.066914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.066914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.066914 (E_RNA) where: Base-Base interactions energy: -233.338 where: short stacking energy: -101.915 Base-Backbone interact. energy: -0.040 local terms energy: -104.689098 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -342.817353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.817353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.817353 (E_RNA) where: Base-Base interactions energy: -229.760 where: short stacking energy: -104.491 Base-Backbone interact. energy: -0.700 local terms energy: -112.358100 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -353.242175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.242175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.242175 (E_RNA) where: Base-Base interactions energy: -243.793 where: short stacking energy: -100.484 Base-Backbone interact. energy: -0.133 local terms energy: -109.316737 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -273.366318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.366318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.366318 (E_RNA) where: Base-Base interactions energy: -168.098 where: short stacking energy: -69.628 Base-Backbone interact. energy: -0.066 local terms energy: -105.202094 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -311.078221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.078221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.078221 (E_RNA) where: Base-Base interactions energy: -205.899 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.759 local terms energy: -104.420333 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -121.079634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.079634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.079634 (E_RNA) where: Base-Base interactions energy: -55.244 where: short stacking energy: -33.405 Base-Backbone interact. energy: 0.311 local terms energy: -66.146155 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -3.680 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -121.554384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.554384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.554384 (E_RNA) where: Base-Base interactions energy: -61.110 where: short stacking energy: -30.541 Base-Backbone interact. energy: 1.093 local terms energy: -61.537951 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -9.707 flat angles P-C4'-P energy: -16.422 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -118.237548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.237548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.237548 (E_RNA) where: Base-Base interactions energy: -41.523 where: short stacking energy: -39.049 Base-Backbone interact. energy: 1.038 local terms energy: -77.752088 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -3.585 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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -390.987295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.987295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.987295 (E_RNA) where: Base-Base interactions energy: -276.027 where: short stacking energy: -120.434 Base-Backbone interact. energy: -0.280 local terms energy: -114.680971 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -389.788805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.788805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.788805 (E_RNA) where: Base-Base interactions energy: -266.007 where: short stacking energy: -121.354 Base-Backbone interact. energy: -0.180 local terms energy: -123.601754 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -37.848 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -345.087403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.087403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.087403 (E_RNA) where: Base-Base interactions energy: -227.984 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.158 local terms energy: -116.945657 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -337.278621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.278621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.278621 (E_RNA) where: Base-Base interactions energy: -228.900 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.280 local terms energy: -108.098926 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -339.124490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.124490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.124490 (E_RNA) where: Base-Base interactions energy: -236.449 where: short stacking energy: -102.517 Base-Backbone interact. energy: -2.085 local terms energy: -100.590559 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -317.067001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.067001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.067001 (E_RNA) where: Base-Base interactions energy: -207.164 where: short stacking energy: -91.641 Base-Backbone interact. energy: -2.426 local terms energy: -107.477302 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -269.796938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.796938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.796938 (E_RNA) where: Base-Base interactions energy: -179.695 where: short stacking energy: -73.495 Base-Backbone interact. energy: -0.825 local terms energy: -89.276911 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -143.458905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.458905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.458905 (E_RNA) where: Base-Base interactions energy: -71.611 where: short stacking energy: -47.397 Base-Backbone interact. energy: -0.994 local terms energy: -70.854255 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -115.197886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.197886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.197886 (E_RNA) where: Base-Base interactions energy: -46.272 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.140 local terms energy: -68.786606 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -109.797042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.797042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.797042 (E_RNA) where: Base-Base interactions energy: -23.912 where: short stacking energy: -23.912 Base-Backbone interact. energy: -0.299 local terms energy: -85.585887 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -393.009464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.009464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.009464 (E_RNA) where: Base-Base interactions energy: -267.390 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.360 local terms energy: -125.259288 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -374.240574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.240574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.240574 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -105.398 Base-Backbone interact. energy: -0.295 local terms energy: -123.329459 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -348.693296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.693296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.693296 (E_RNA) where: Base-Base interactions energy: -227.982 where: short stacking energy: -98.561 Base-Backbone interact. energy: -0.229 local terms energy: -120.482961 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -30.093 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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -342.991775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.991775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.991775 (E_RNA) where: Base-Base interactions energy: -228.655 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.743 local terms energy: -113.593696 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -322.914128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.914128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.914128 (E_RNA) where: Base-Base interactions energy: -216.039 where: short stacking energy: -94.977 Base-Backbone interact. energy: -0.462 local terms energy: -106.413519 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -24.003 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -310.433549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.433549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.433549 (E_RNA) where: Base-Base interactions energy: -209.731 where: short stacking energy: -83.631 Base-Backbone interact. energy: -0.056 local terms energy: -100.645941 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -262.969959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.969959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.969959 (E_RNA) where: Base-Base interactions energy: -159.523 where: short stacking energy: -74.290 Base-Backbone interact. energy: -0.279 local terms energy: -103.168302 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -125.481590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.481590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.481590 (E_RNA) where: Base-Base interactions energy: -52.624 where: short stacking energy: -45.114 Base-Backbone interact. energy: -0.157 local terms energy: -72.700332 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -107.030730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.030730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.030730 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -39.359 Base-Backbone interact. energy: -0.183 local terms energy: -63.860167 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -8.609 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -104.231692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.231692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.231692 (E_RNA) where: Base-Base interactions energy: -30.090 where: short stacking energy: -25.986 Base-Backbone interact. energy: 0.661 local terms energy: -74.802291 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -389.218533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.218533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.218533 (E_RNA) where: Base-Base interactions energy: -272.921 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.041 local terms energy: -116.256546 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -35.186 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: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -379.412403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.412403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.412403 (E_RNA) where: Base-Base interactions energy: -258.162 where: short stacking energy: -114.138 Base-Backbone interact. energy: -1.658 local terms energy: -119.593024 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -341.082273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.082273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.082273 (E_RNA) where: Base-Base interactions energy: -233.960 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.177 local terms energy: -106.945693 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -333.983056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.983056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.983056 (E_RNA) where: Base-Base interactions energy: -231.622 where: short stacking energy: -91.913 Base-Backbone interact. energy: -0.612 local terms energy: -101.748877 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -337.000741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.000741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.000741 (E_RNA) where: Base-Base interactions energy: -219.399 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.234 local terms energy: -117.367899 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -31.517 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: 207 Temperature: 1.150000 Total energy: -325.870332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.870332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.870332 (E_RNA) where: Base-Base interactions energy: -221.750 where: short stacking energy: -87.592 Base-Backbone interact. energy: -0.533 local terms energy: -103.587628 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -278.426357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.426357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.426357 (E_RNA) where: Base-Base interactions energy: -177.750 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.222 local terms energy: -100.453811 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -22.873 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: 207 Temperature: 1.250000 Total energy: -113.140917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.140917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.140917 (E_RNA) where: Base-Base interactions energy: -39.960 where: short stacking energy: -39.762 Base-Backbone interact. energy: -0.305 local terms energy: -72.875412 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.864 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: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -108.797035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.797035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.797035 (E_RNA) where: Base-Base interactions energy: -46.574 where: short stacking energy: -41.331 Base-Backbone interact. energy: -0.646 local terms energy: -61.577590 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -2.773 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -108.534884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.534884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.534884 (E_RNA) where: Base-Base interactions energy: -45.614 where: short stacking energy: -24.277 Base-Backbone interact. energy: -1.441 local terms energy: -61.479552 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: 9.133 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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -397.604770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.604770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.604770 (E_RNA) where: Base-Base interactions energy: -273.268 where: short stacking energy: -120.280 Base-Backbone interact. energy: -0.036 local terms energy: -124.300674 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -383.300294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.300294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.300294 (E_RNA) where: Base-Base interactions energy: -260.687 where: short stacking energy: -113.396 Base-Backbone interact. energy: -0.162 local terms energy: -122.451109 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -344.950818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.950818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.950818 (E_RNA) where: Base-Base interactions energy: -237.929 where: short stacking energy: -91.959 Base-Backbone interact. energy: 1.001 local terms energy: -108.022874 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -342.365291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.365291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.365291 (E_RNA) where: Base-Base interactions energy: -241.949 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.164 local terms energy: -100.252082 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -27.992 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -322.935934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.935934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.935934 (E_RNA) where: Base-Base interactions energy: -224.387 where: short stacking energy: -80.266 Base-Backbone interact. energy: -0.620 local terms energy: -97.928763 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -327.468552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.468552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.468552 (E_RNA) where: Base-Base interactions energy: -216.888 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.093 local terms energy: -110.486982 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -261.263915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.263915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.263915 (E_RNA) where: Base-Base interactions energy: -165.781 where: short stacking energy: -75.541 Base-Backbone interact. energy: -0.186 local terms energy: -95.296765 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -119.260014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.260014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.260014 (E_RNA) where: Base-Base interactions energy: -47.422 where: short stacking energy: -42.368 Base-Backbone interact. energy: -0.037 local terms energy: -71.800673 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -107.456919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.456919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.456919 (E_RNA) where: Base-Base interactions energy: -48.436 where: short stacking energy: -36.414 Base-Backbone interact. energy: -0.398 local terms energy: -58.623029 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: 7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -120.262014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.262014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.262014 (E_RNA) where: Base-Base interactions energy: -60.205 where: short stacking energy: -29.282 Base-Backbone interact. energy: 2.989 local terms energy: -63.045502 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: 3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -398.891227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.891227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.891227 (E_RNA) where: Base-Base interactions energy: -276.914 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.171 local terms energy: -121.806276 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -377.992728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.992728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.992728 (E_RNA) where: Base-Base interactions energy: -254.867 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.166 local terms energy: -122.960163 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -345.243100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.243100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.243100 (E_RNA) where: Base-Base interactions energy: -237.154 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.109 local terms energy: -107.979823 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -328.030635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.030635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.030635 (E_RNA) where: Base-Base interactions energy: -213.712 where: short stacking energy: -90.843 Base-Backbone interact. energy: -0.070 local terms energy: -114.248454 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -323.756625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.756625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.756625 (E_RNA) where: Base-Base interactions energy: -221.550 where: short stacking energy: -93.674 Base-Backbone interact. energy: -0.483 local terms energy: -101.723449 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -24.688 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: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -324.785677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.785677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.785677 (E_RNA) where: Base-Base interactions energy: -220.854 where: short stacking energy: -93.027 Base-Backbone interact. energy: -0.004 local terms energy: -103.926838 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -28.975 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: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -261.238782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.238782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.238782 (E_RNA) where: Base-Base interactions energy: -169.345 where: short stacking energy: -81.576 Base-Backbone interact. energy: -0.743 local terms energy: -91.150773 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -115.113167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.113167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.113167 (E_RNA) where: Base-Base interactions energy: -33.247 where: short stacking energy: -29.733 Base-Backbone interact. energy: -0.044 local terms energy: -81.821902 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -116.787053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.787053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.787053 (E_RNA) where: Base-Base interactions energy: -44.827 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.265 local terms energy: -71.694421 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -13.912 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: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -105.450370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.450370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.450370 (E_RNA) where: Base-Base interactions energy: -34.316 where: short stacking energy: -34.176 Base-Backbone interact. energy: -0.224 local terms energy: -70.910941 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -9.895 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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -401.435963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.435963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.435963 (E_RNA) where: Base-Base interactions energy: -266.428 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.177 local terms energy: -134.830589 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -370.663982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.663982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.663982 (E_RNA) where: Base-Base interactions energy: -260.322 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.315 local terms energy: -110.026678 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -366.427547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.427547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.427547 (E_RNA) where: Base-Base interactions energy: -253.569 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.605 local terms energy: -112.253584 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -34.110 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -342.773756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.773756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.773756 (E_RNA) where: Base-Base interactions energy: -227.466 where: short stacking energy: -96.374 Base-Backbone interact. energy: -0.023 local terms energy: -115.284424 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -335.782239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.782239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.782239 (E_RNA) where: Base-Base interactions energy: -216.077 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.189 local terms energy: -119.515881 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -317.181106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.181106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.181106 (E_RNA) where: Base-Base interactions energy: -216.579 where: short stacking energy: -95.294 Base-Backbone interact. energy: -0.066 local terms energy: -100.535400 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -276.415663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.415663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.415663 (E_RNA) where: Base-Base interactions energy: -177.247 where: short stacking energy: -87.375 Base-Backbone interact. energy: -0.039 local terms energy: -99.129845 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -126.674342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.674342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.674342 (E_RNA) where: Base-Base interactions energy: -57.927 where: short stacking energy: -35.387 Base-Backbone interact. energy: -0.890 local terms energy: -67.857213 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -10.397 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: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -107.722349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.722349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.722349 (E_RNA) where: Base-Base interactions energy: -42.397 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.195 local terms energy: -65.131139 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: 3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -107.017171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.017171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.017171 (E_RNA) where: Base-Base interactions energy: -29.243 where: short stacking energy: -24.350 Base-Backbone interact. energy: -0.448 local terms energy: -77.325882 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -389.308641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.308641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.308641 (E_RNA) where: Base-Base interactions energy: -265.359 where: short stacking energy: -122.748 Base-Backbone interact. energy: -0.241 local terms energy: -123.708991 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -35.878 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -351.480169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.480169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.480169 (E_RNA) where: Base-Base interactions energy: -237.504 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.354 local terms energy: -113.622189 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -32.110 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: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -374.815318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.815318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.815318 (E_RNA) where: Base-Base interactions energy: -251.413 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.265 local terms energy: -123.136824 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -323.666914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.666914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.666914 (E_RNA) where: Base-Base interactions energy: -211.761 where: short stacking energy: -95.031 Base-Backbone interact. energy: -0.067 local terms energy: -111.839206 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -326.800661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.800661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.800661 (E_RNA) where: Base-Base interactions energy: -227.112 where: short stacking energy: -94.852 Base-Backbone interact. energy: 0.230 local terms energy: -99.917985 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -323.164640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.164640 (E_RNA) where: Base-Base interactions energy: -212.963 where: short stacking energy: -91.880 Base-Backbone interact. energy: 0.302 local terms energy: -110.504007 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -272.338945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.338945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.338945 (E_RNA) where: Base-Base interactions energy: -167.069 where: short stacking energy: -77.955 Base-Backbone interact. energy: -0.094 local terms energy: -105.176405 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -123.770941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.770941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.770941 (E_RNA) where: Base-Base interactions energy: -43.602 where: short stacking energy: -35.477 Base-Backbone interact. energy: -0.318 local terms energy: -79.850705 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -121.486118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.486118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.486118 (E_RNA) where: Base-Base interactions energy: -62.798 where: short stacking energy: -34.009 Base-Backbone interact. energy: -0.383 local terms energy: -58.304616 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -119.222039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.222039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.222039 (E_RNA) where: Base-Base interactions energy: -59.360 where: short stacking energy: -30.469 Base-Backbone interact. energy: -0.366 local terms energy: -59.495483 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: 3.073 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -395.886148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.886148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.886148 (E_RNA) where: Base-Base interactions energy: -270.868 where: short stacking energy: -119.908 Base-Backbone interact. energy: -2.051 local terms energy: -122.966926 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -355.627336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.627336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.627336 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -106.372 Base-Backbone interact. energy: -0.021 local terms energy: -114.393582 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -30.546 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -375.249351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.249351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.249351 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -122.691 Base-Backbone interact. energy: -1.041 local terms energy: -118.467754 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -35.480 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -322.545447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.545447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.545447 (E_RNA) where: Base-Base interactions energy: -217.459 where: short stacking energy: -89.092 Base-Backbone interact. energy: -1.280 local terms energy: -103.806434 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -23.973 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -333.033796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.033796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.033796 (E_RNA) where: Base-Base interactions energy: -237.369 where: short stacking energy: -103.418 Base-Backbone interact. energy: -0.108 local terms energy: -95.557020 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -26.355 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -333.619617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.619617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.619617 (E_RNA) where: Base-Base interactions energy: -226.839 where: short stacking energy: -94.890 Base-Backbone interact. energy: 0.814 local terms energy: -107.594756 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -27.784 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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -266.144832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.144832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.144832 (E_RNA) where: Base-Base interactions energy: -163.149 where: short stacking energy: -82.308 Base-Backbone interact. energy: 0.139 local terms energy: -103.134257 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -22.320 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -118.772343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.772343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.772343 (E_RNA) where: Base-Base interactions energy: -43.430 where: short stacking energy: -36.553 Base-Backbone interact. energy: -0.457 local terms energy: -74.885249 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -103.350549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.350549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.350549 (E_RNA) where: Base-Base interactions energy: -35.766 where: short stacking energy: -18.803 Base-Backbone interact. energy: -0.309 local terms energy: -67.274957 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -1.964 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -111.136098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.136098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.136098 (E_RNA) where: Base-Base interactions energy: -48.067 where: short stacking energy: -32.465 Base-Backbone interact. energy: -0.778 local terms energy: -62.291460 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -396.138746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.138746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.138746 (E_RNA) where: Base-Base interactions energy: -274.102 where: short stacking energy: -124.339 Base-Backbone interact. energy: -0.013 local terms energy: -122.023634 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -385.463539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.463539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.463539 (E_RNA) where: Base-Base interactions energy: -261.779 where: short stacking energy: -119.458 Base-Backbone interact. energy: -0.510 local terms energy: -123.174504 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -350.645200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.645200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.645200 (E_RNA) where: Base-Base interactions energy: -242.368 where: short stacking energy: -100.539 Base-Backbone interact. energy: 6.275 local terms energy: -114.552278 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -337.535772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.535772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.535772 (E_RNA) where: Base-Base interactions energy: -232.187 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.142 local terms energy: -105.206343 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -24.574 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -329.584741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.584741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.584741 (E_RNA) where: Base-Base interactions energy: -217.885 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.007 local terms energy: -111.692980 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -26.267 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -325.469074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.469074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.469074 (E_RNA) where: Base-Base interactions energy: -211.914 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.001 local terms energy: -113.553476 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -234.929433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.929433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.929433 (E_RNA) where: Base-Base interactions energy: -147.269 where: short stacking energy: -68.016 Base-Backbone interact. energy: -0.147 local terms energy: -87.512636 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -12.328 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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -118.867728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.867728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.867728 (E_RNA) where: Base-Base interactions energy: -39.214 where: short stacking energy: -37.335 Base-Backbone interact. energy: -0.078 local terms energy: -79.575651 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -123.240262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.240262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.240262 (E_RNA) where: Base-Base interactions energy: -47.795 where: short stacking energy: -36.096 Base-Backbone interact. energy: -0.077 local terms energy: -75.367790 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -6.412 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -115.340070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.340070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.340070 (E_RNA) where: Base-Base interactions energy: -45.973 where: short stacking energy: -36.428 Base-Backbone interact. energy: -0.174 local terms energy: -69.193268 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -399.332357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.332357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.332357 (E_RNA) where: Base-Base interactions energy: -275.800 where: short stacking energy: -126.878 Base-Backbone interact. energy: -0.445 local terms energy: -123.087911 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -384.612778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.612778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.612778 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -123.178 Base-Backbone interact. energy: 0.154 local terms energy: -121.351504 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -340.186341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.186341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.186341 (E_RNA) where: Base-Base interactions energy: -236.037 where: short stacking energy: -103.538 Base-Backbone interact. energy: -0.017 local terms energy: -104.132316 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -29.345 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -335.091780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.091780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.091780 (E_RNA) where: Base-Base interactions energy: -230.002 where: short stacking energy: -98.796 Base-Backbone interact. energy: 0.039 local terms energy: -105.128916 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -26.208 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -319.488849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.488849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.488849 (E_RNA) where: Base-Base interactions energy: -212.580 where: short stacking energy: -82.566 Base-Backbone interact. energy: 0.419 local terms energy: -107.327746 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -24.914 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: 214 Temperature: 1.150000 Total energy: -312.225939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.225939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.225939 (E_RNA) where: Base-Base interactions energy: -210.209 where: short stacking energy: -78.482 Base-Backbone interact. energy: -0.262 local terms energy: -101.754696 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -255.360904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.360904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.360904 (E_RNA) where: Base-Base interactions energy: -161.826 where: short stacking energy: -77.099 Base-Backbone interact. energy: 0.182 local terms energy: -93.716580 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -17.806 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -125.413080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.413080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.413080 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.206 local terms energy: -80.397051 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -105.124497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.124497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.124497 (E_RNA) where: Base-Base interactions energy: -33.749 where: short stacking energy: -23.394 Base-Backbone interact. energy: -0.997 local terms energy: -70.378434 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: 0.681 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -105.676227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.676227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.676227 (E_RNA) where: Base-Base interactions energy: -46.366 where: short stacking energy: -37.378 Base-Backbone interact. energy: 0.082 local terms energy: -59.391485 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -386.695270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.695270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.695270 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -120.867 Base-Backbone interact. energy: -1.011 local terms energy: -126.706044 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -391.978314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.978314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.978314 (E_RNA) where: Base-Base interactions energy: -273.639 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.330 local terms energy: -118.009240 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -348.736017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.736017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.736017 (E_RNA) where: Base-Base interactions energy: -230.057 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.553 local terms energy: -118.125529 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -334.597809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.597809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.597809 (E_RNA) where: Base-Base interactions energy: -226.172 where: short stacking energy: -95.494 Base-Backbone interact. energy: -2.797 local terms energy: -105.629313 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -323.626568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.626568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.626568 (E_RNA) where: Base-Base interactions energy: -220.748 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.184 local terms energy: -102.693905 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -24.842 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -327.269496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.269496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.269496 (E_RNA) where: Base-Base interactions energy: -216.404 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.098 local terms energy: -110.767070 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -27.131 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -252.750884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.750884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.750884 (E_RNA) where: Base-Base interactions energy: -156.220 where: short stacking energy: -69.091 Base-Backbone interact. energy: -0.791 local terms energy: -95.739543 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -16.052 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -130.399485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.399485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.399485 (E_RNA) where: Base-Base interactions energy: -54.921 where: short stacking energy: -45.395 Base-Backbone interact. energy: -0.220 local terms energy: -75.258790 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -130.374613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.374613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.374613 (E_RNA) where: Base-Base interactions energy: -74.431 where: short stacking energy: -30.357 Base-Backbone interact. energy: -0.264 local terms energy: -55.678808 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -1.567 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -109.886218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.886218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.886218 (E_RNA) where: Base-Base interactions energy: -39.309 where: short stacking energy: -38.377 Base-Backbone interact. energy: -0.403 local terms energy: -70.174004 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -395.506882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.506882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.506882 (E_RNA) where: Base-Base interactions energy: -269.025 where: short stacking energy: -120.370 Base-Backbone interact. energy: -0.296 local terms energy: -126.185408 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -32.793 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: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -382.162512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.162512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.162512 (E_RNA) where: Base-Base interactions energy: -257.806 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.413 local terms energy: -123.943287 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -350.120884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.120884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.120884 (E_RNA) where: Base-Base interactions energy: -230.947 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.084 local terms energy: -119.089631 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -338.800027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.800027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.800027 (E_RNA) where: Base-Base interactions energy: -236.005 where: short stacking energy: -103.774 Base-Backbone interact. energy: 0.017 local terms energy: -102.812528 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -354.241269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.241269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.241269 (E_RNA) where: Base-Base interactions energy: -240.668 where: short stacking energy: -97.177 Base-Backbone interact. energy: -0.107 local terms energy: -113.466478 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -324.648514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.648514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.648514 (E_RNA) where: Base-Base interactions energy: -221.572 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.033 local terms energy: -103.043611 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -260.068819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.068819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.068819 (E_RNA) where: Base-Base interactions energy: -169.442 where: short stacking energy: -81.575 Base-Backbone interact. energy: -0.480 local terms energy: -90.147518 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -125.564553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.564553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.564553 (E_RNA) where: Base-Base interactions energy: -59.803 where: short stacking energy: -39.520 Base-Backbone interact. energy: -0.217 local terms energy: -65.544679 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -130.759893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.759893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.759893 (E_RNA) where: Base-Base interactions energy: -51.958 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.044 local terms energy: -78.758100 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -112.227119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.227119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.227119 (E_RNA) where: Base-Base interactions energy: -52.584 where: short stacking energy: -46.300 Base-Backbone interact. energy: 1.441 local terms energy: -61.084739 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -1.847 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -393.234962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.234962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.234962 (E_RNA) where: Base-Base interactions energy: -267.773 where: short stacking energy: -121.572 Base-Backbone interact. energy: 0.660 local terms energy: -126.121598 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -375.106085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.106085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.106085 (E_RNA) where: Base-Base interactions energy: -253.895 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.860 local terms energy: -120.351846 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -359.138052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.138052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.138052 (E_RNA) where: Base-Base interactions energy: -242.278 where: short stacking energy: -112.505 Base-Backbone interact. energy: -0.062 local terms energy: -116.798465 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -34.855 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: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -353.567303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.567303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.567303 (E_RNA) where: Base-Base interactions energy: -233.298 where: short stacking energy: -96.178 Base-Backbone interact. energy: -0.486 local terms energy: -119.782921 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -33.664 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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -324.220988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.220988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.220988 (E_RNA) where: Base-Base interactions energy: -226.048 where: short stacking energy: -97.568 Base-Backbone interact. energy: -0.052 local terms energy: -98.121178 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -262.970619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.970619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.970619 (E_RNA) where: Base-Base interactions energy: -159.717 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.245 local terms energy: -103.008528 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -319.478661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.478661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.478661 (E_RNA) where: Base-Base interactions energy: -210.755 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.242 local terms energy: -108.481684 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -131.046232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.046232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.046232 (E_RNA) where: Base-Base interactions energy: -52.187 where: short stacking energy: -33.624 Base-Backbone interact. energy: -0.208 local terms energy: -78.651368 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: 1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -116.775122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.775122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.775122 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -35.383 Base-Backbone interact. energy: -1.470 local terms energy: -63.468791 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -120.590771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.590771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.590771 (E_RNA) where: Base-Base interactions energy: -42.036 where: short stacking energy: -38.094 Base-Backbone interact. energy: -1.052 local terms energy: -77.503384 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -10.925 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -395.611518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.611518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.611518 (E_RNA) where: Base-Base interactions energy: -272.818 where: short stacking energy: -119.674 Base-Backbone interact. energy: -0.016 local terms energy: -122.776909 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -390.834727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.834727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.834727 (E_RNA) where: Base-Base interactions energy: -263.120 where: short stacking energy: -124.267 Base-Backbone interact. energy: -0.016 local terms energy: -127.699019 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -37.607 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -357.472015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.472015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.472015 (E_RNA) where: Base-Base interactions energy: -242.958 where: short stacking energy: -103.364 Base-Backbone interact. energy: 0.215 local terms energy: -114.729345 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -342.697708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.697708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.697708 (E_RNA) where: Base-Base interactions energy: -234.682 where: short stacking energy: -96.368 Base-Backbone interact. energy: -0.709 local terms energy: -107.306557 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -327.828691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.828691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.828691 (E_RNA) where: Base-Base interactions energy: -228.603 where: short stacking energy: -94.561 Base-Backbone interact. energy: -0.191 local terms energy: -99.034732 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -248.759199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.759199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.759199 (E_RNA) where: Base-Base interactions energy: -156.238 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.378 local terms energy: -92.143073 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -300.668347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.668347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.668347 (E_RNA) where: Base-Base interactions energy: -204.730 where: short stacking energy: -93.863 Base-Backbone interact. energy: -0.246 local terms energy: -95.692672 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -122.598513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.598513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.598513 (E_RNA) where: Base-Base interactions energy: -56.677 where: short stacking energy: -37.088 Base-Backbone interact. energy: -0.777 local terms energy: -65.144400 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -9.814 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -115.218557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.218557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.218557 (E_RNA) where: Base-Base interactions energy: -40.616 where: short stacking energy: -36.804 Base-Backbone interact. energy: -0.318 local terms energy: -74.284741 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: 1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -113.597721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.597721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.597721 (E_RNA) where: Base-Base interactions energy: -43.244 where: short stacking energy: -43.244 Base-Backbone interact. energy: -0.857 local terms energy: -69.497288 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -9.645 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: 219 Temperature: 0.900000 Total energy: -401.805140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.805140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.805140 (E_RNA) where: Base-Base interactions energy: -267.184 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.087 local terms energy: -134.533535 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -390.152954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.152954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.152954 (E_RNA) where: Base-Base interactions energy: -262.849 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.483 local terms energy: -126.820382 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -36.718 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -350.301157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.301157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.301157 (E_RNA) where: Base-Base interactions energy: -236.136 where: short stacking energy: -99.654 Base-Backbone interact. energy: -0.327 local terms energy: -113.838115 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -27.662 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -339.752492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.752492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.752492 (E_RNA) where: Base-Base interactions energy: -238.308 where: short stacking energy: -103.518 Base-Backbone interact. energy: -0.054 local terms energy: -101.390713 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -323.263545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.263545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.263545 (E_RNA) where: Base-Base interactions energy: -218.050 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.196 local terms energy: -105.017500 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -16.714 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: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -326.353358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.353358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.353358 (E_RNA) where: Base-Base interactions energy: -222.710 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.167 local terms energy: -103.476734 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -240.902177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.902177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.902177 (E_RNA) where: Base-Base interactions energy: -153.621 where: short stacking energy: -67.942 Base-Backbone interact. energy: -0.536 local terms energy: -86.745571 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -13.574 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -122.764497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.764497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.764497 (E_RNA) where: Base-Base interactions energy: -48.703 where: short stacking energy: -37.744 Base-Backbone interact. energy: -0.116 local terms energy: -73.945209 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -115.703218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.703218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.703218 (E_RNA) where: Base-Base interactions energy: -36.606 where: short stacking energy: -29.301 Base-Backbone interact. energy: -1.771 local terms energy: -77.325615 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -142.823035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.823035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.823035 (E_RNA) where: Base-Base interactions energy: -65.505 where: short stacking energy: -58.406 Base-Backbone interact. energy: -0.097 local terms energy: -77.220934 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -11.804 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -395.453946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.453946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.453946 (E_RNA) where: Base-Base interactions energy: -271.535 where: short stacking energy: -115.864 Base-Backbone interact. energy: -0.015 local terms energy: -123.904231 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -391.301609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.301609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.301609 (E_RNA) where: Base-Base interactions energy: -267.823 where: short stacking energy: -125.686 Base-Backbone interact. energy: -0.247 local terms energy: -123.232066 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -335.738487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.738487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.738487 (E_RNA) where: Base-Base interactions energy: -221.621 where: short stacking energy: -87.915 Base-Backbone interact. energy: -0.078 local terms energy: -114.039351 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -28.512 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -340.523968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.523968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.523968 (E_RNA) where: Base-Base interactions energy: -229.634 where: short stacking energy: -106.598 Base-Backbone interact. energy: -0.600 local terms energy: -110.289800 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -327.336369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.336369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.336369 (E_RNA) where: Base-Base interactions energy: -222.499 where: short stacking energy: -94.330 Base-Backbone interact. energy: 2.825 local terms energy: -107.662668 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -307.350603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.350603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.350603 (E_RNA) where: Base-Base interactions energy: -206.709 where: short stacking energy: -91.232 Base-Backbone interact. energy: 0.971 local terms energy: -101.612526 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -26.745 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -232.441659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.441659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.441659 (E_RNA) where: Base-Base interactions energy: -145.655 where: short stacking energy: -71.849 Base-Backbone interact. energy: -1.240 local terms energy: -85.546226 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -6.844 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -129.384920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.384920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.384920 (E_RNA) where: Base-Base interactions energy: -61.835 where: short stacking energy: -43.716 Base-Backbone interact. energy: -0.507 local terms energy: -67.042037 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -2.205 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -111.607003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.607003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.607003 (E_RNA) where: Base-Base interactions energy: -35.767 where: short stacking energy: -27.721 Base-Backbone interact. energy: -0.063 local terms energy: -75.777357 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: 0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -115.153739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.153739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.153739 (E_RNA) where: Base-Base interactions energy: -48.757 where: short stacking energy: -37.239 Base-Backbone interact. energy: -0.873 local terms energy: -65.523785 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -393.224063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.224063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.224063 (E_RNA) where: Base-Base interactions energy: -264.799 where: short stacking energy: -115.483 Base-Backbone interact. energy: -1.171 local terms energy: -127.254066 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -382.844112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.844112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.844112 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.623 local terms energy: -125.106833 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -38.124 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: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -339.537220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.537220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.537220 (E_RNA) where: Base-Base interactions energy: -230.525 where: short stacking energy: -97.712 Base-Backbone interact. energy: 2.383 local terms energy: -111.395738 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -331.721150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.721150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.721150 (E_RNA) where: Base-Base interactions energy: -228.241 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.063 local terms energy: -103.416564 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -318.948248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.948248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.948248 (E_RNA) where: Base-Base interactions energy: -214.839 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.464 local terms energy: -103.645119 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -320.025046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.025046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.025046 (E_RNA) where: Base-Base interactions energy: -219.300 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.056 local terms energy: -100.669149 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -24.537 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: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -221.054374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.054374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.054374 (E_RNA) where: Base-Base interactions energy: -141.077 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.340 local terms energy: -79.638094 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -139.679763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.679763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.679763 (E_RNA) where: Base-Base interactions energy: -54.926 where: short stacking energy: -50.034 Base-Backbone interact. energy: 1.078 local terms energy: -85.831329 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -121.613329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.613329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.613329 (E_RNA) where: Base-Base interactions energy: -53.204 where: short stacking energy: -42.706 Base-Backbone interact. energy: 1.308 local terms energy: -69.716595 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -110.077869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.077869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.077869 (E_RNA) where: Base-Base interactions energy: -49.690 where: short stacking energy: -23.119 Base-Backbone interact. energy: -0.235 local terms energy: -60.152474 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: 5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -395.129421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.129421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.129421 (E_RNA) where: Base-Base interactions energy: -271.540 where: short stacking energy: -124.823 Base-Backbone interact. energy: -2.354 local terms energy: -121.236360 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -38.019 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -381.262774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.262774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.262774 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -119.208 Base-Backbone interact. energy: -0.027 local terms energy: -120.717367 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -341.957865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.957865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.957865 (E_RNA) where: Base-Base interactions energy: -232.358 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.272 local terms energy: -109.327847 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -339.225402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.225402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.225402 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -102.462 Base-Backbone interact. energy: 0.359 local terms energy: -109.456442 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -320.582967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.582967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.582967 (E_RNA) where: Base-Base interactions energy: -225.714 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.177 local terms energy: -94.692052 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -26.164 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -311.437012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.437012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.437012 (E_RNA) where: Base-Base interactions energy: -202.582 where: short stacking energy: -81.696 Base-Backbone interact. energy: -1.716 local terms energy: -107.138998 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -245.043148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.043148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.043148 (E_RNA) where: Base-Base interactions energy: -155.334 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.537 local terms energy: -89.172364 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -20.740 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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -122.059401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.059401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.059401 (E_RNA) where: Base-Base interactions energy: -49.529 where: short stacking energy: -34.705 Base-Backbone interact. energy: 0.408 local terms energy: -72.938751 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -11.253 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: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -104.744285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.744285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.744285 (E_RNA) where: Base-Base interactions energy: -27.950 where: short stacking energy: -27.950 Base-Backbone interact. energy: -0.248 local terms energy: -76.546203 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -109.484485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.484485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.484485 (E_RNA) where: Base-Base interactions energy: -41.729 where: short stacking energy: -33.046 Base-Backbone interact. energy: -0.072 local terms energy: -67.683508 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -386.984821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.984821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.984821 (E_RNA) where: Base-Base interactions energy: -256.285 where: short stacking energy: -114.145 Base-Backbone interact. energy: -0.125 local terms energy: -130.574724 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -38.774 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -349.376001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.376001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.376001 (E_RNA) where: Base-Base interactions energy: -248.120 where: short stacking energy: -105.868 Base-Backbone interact. energy: -0.004 local terms energy: -101.251498 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -30.157 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: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -381.522073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.522073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.522073 (E_RNA) where: Base-Base interactions energy: -266.655 where: short stacking energy: -113.594 Base-Backbone interact. energy: -0.114 local terms energy: -114.753092 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -339.567308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.567308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.567308 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -91.698 Base-Backbone interact. energy: -0.387 local terms energy: -108.504423 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -28.006 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -348.305322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.305322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.305322 (E_RNA) where: Base-Base interactions energy: -241.052 where: short stacking energy: -97.889 Base-Backbone interact. energy: -0.879 local terms energy: -106.374537 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -277.261997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.261997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.261997 (E_RNA) where: Base-Base interactions energy: -174.559 where: short stacking energy: -81.006 Base-Backbone interact. energy: -0.304 local terms energy: -102.399608 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -16.495 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: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -299.145313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.145313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.145313 (E_RNA) where: Base-Base interactions energy: -199.337 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.633 local terms energy: -99.175513 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -112.477109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.477109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.477109 (E_RNA) where: Base-Base interactions energy: -44.584 where: short stacking energy: -40.618 Base-Backbone interact. energy: -1.130 local terms energy: -66.763338 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -7.567 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -128.347169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.347169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.347169 (E_RNA) where: Base-Base interactions energy: -57.831 where: short stacking energy: -46.175 Base-Backbone interact. energy: -0.489 local terms energy: -70.026470 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -125.187719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.187719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.187719 (E_RNA) where: Base-Base interactions energy: -44.093 where: short stacking energy: -43.067 Base-Backbone interact. energy: 0.044 local terms energy: -81.138242 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -399.134726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.134726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.134726 (E_RNA) where: Base-Base interactions energy: -269.747 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.003 local terms energy: -129.384339 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -37.817 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: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -365.091258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.091258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.091258 (E_RNA) where: Base-Base interactions energy: -249.568 where: short stacking energy: -100.630 Base-Backbone interact. energy: 0.090 local terms energy: -115.612282 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -353.917170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.917170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.917170 (E_RNA) where: Base-Base interactions energy: -241.935 where: short stacking energy: -102.713 Base-Backbone interact. energy: 2.605 local terms energy: -114.587736 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -370.220660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.220660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.220660 (E_RNA) where: Base-Base interactions energy: -254.296 where: short stacking energy: -113.344 Base-Backbone interact. energy: -0.031 local terms energy: -115.893534 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -322.652929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.652929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.652929 (E_RNA) where: Base-Base interactions energy: -214.537 where: short stacking energy: -87.907 Base-Backbone interact. energy: -0.072 local terms energy: -108.044247 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -28.935 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: 224 Temperature: 1.150000 Total energy: -269.643026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.643026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.643026 (E_RNA) where: Base-Base interactions energy: -169.114 where: short stacking energy: -72.100 Base-Backbone interact. energy: -0.464 local terms energy: -100.065482 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -21.868 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -307.262291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.262291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.262291 (E_RNA) where: Base-Base interactions energy: -217.450 where: short stacking energy: -76.849 Base-Backbone interact. energy: -0.275 local terms energy: -89.537253 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -119.721231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.721231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.721231 (E_RNA) where: Base-Base interactions energy: -44.573 where: short stacking energy: -31.435 Base-Backbone interact. energy: -0.029 local terms energy: -75.119039 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -143.034001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.034001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.034001 (E_RNA) where: Base-Base interactions energy: -80.187 where: short stacking energy: -41.974 Base-Backbone interact. energy: -0.415 local terms energy: -62.431783 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -115.352870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.352870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.352870 (E_RNA) where: Base-Base interactions energy: -37.962 where: short stacking energy: -35.974 Base-Backbone interact. energy: -0.467 local terms energy: -76.923470 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -391.699921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.699921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.699921 (E_RNA) where: Base-Base interactions energy: -268.336 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.537 local terms energy: -122.826635 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -358.137287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.137287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.137287 (E_RNA) where: Base-Base interactions energy: -249.293 where: short stacking energy: -107.890 Base-Backbone interact. energy: -0.026 local terms energy: -108.817790 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -29.596 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: 225 Temperature: 1.000000 Total energy: -359.336307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.336307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.336307 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -101.937 Base-Backbone interact. energy: -0.066 local terms energy: -109.509531 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -374.176139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.176139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.176139 (E_RNA) where: Base-Base interactions energy: -246.638 where: short stacking energy: -111.745 Base-Backbone interact. energy: -0.876 local terms energy: -126.661638 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -37.731 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -320.854956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.854956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.854956 (E_RNA) where: Base-Base interactions energy: -215.546 where: short stacking energy: -90.759 Base-Backbone interact. energy: -0.615 local terms energy: -104.693314 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -26.962 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: 225 Temperature: 1.150000 Total energy: -312.303502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.303502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.303502 (E_RNA) where: Base-Base interactions energy: -213.278 where: short stacking energy: -86.283 Base-Backbone interact. energy: -0.455 local terms energy: -98.570389 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -287.429246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.429246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.429246 (E_RNA) where: Base-Base interactions energy: -176.059 where: short stacking energy: -84.037 Base-Backbone interact. energy: 0.872 local terms energy: -112.242556 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -155.572277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.572277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.572277 (E_RNA) where: Base-Base interactions energy: -90.174 where: short stacking energy: -42.591 Base-Backbone interact. energy: -0.321 local terms energy: -65.077867 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -118.343871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.343871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.343871 (E_RNA) where: Base-Base interactions energy: -42.278 where: short stacking energy: -27.563 Base-Backbone interact. energy: -0.282 local terms energy: -75.783955 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: 4.103 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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -102.667767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.667767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.667767 (E_RNA) where: Base-Base interactions energy: -33.912 where: short stacking energy: -23.554 Base-Backbone interact. energy: 3.178 local terms energy: -71.934353 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -362.917599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.917599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.917599 (E_RNA) where: Base-Base interactions energy: -251.889 where: short stacking energy: -105.651 Base-Backbone interact. energy: -0.531 local terms energy: -110.496792 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -394.997534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.997534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.997534 (E_RNA) where: Base-Base interactions energy: -266.260 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.002 local terms energy: -128.735325 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -379.504561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.504561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.504561 (E_RNA) where: Base-Base interactions energy: -262.594 where: short stacking energy: -119.791 Base-Backbone interact. energy: -0.009 local terms energy: -116.901493 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -336.989502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.989502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.989502 (E_RNA) where: Base-Base interactions energy: -226.166 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.129 local terms energy: -110.693715 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -320.566533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.566533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.566533 (E_RNA) where: Base-Base interactions energy: -227.657 where: short stacking energy: -95.504 Base-Backbone interact. energy: 1.373 local terms energy: -94.282754 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -301.773686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.773686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.773686 (E_RNA) where: Base-Base interactions energy: -208.971 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.178 local terms energy: -92.625113 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -256.419739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.419739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.419739 (E_RNA) where: Base-Base interactions energy: -162.247 where: short stacking energy: -68.692 Base-Backbone interact. energy: -0.266 local terms energy: -93.907032 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -22.066 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: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -187.639355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.639355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.639355 (E_RNA) where: Base-Base interactions energy: -101.630 where: short stacking energy: -54.243 Base-Backbone interact. energy: 0.005 local terms energy: -86.014271 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -110.048047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.048047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.048047 (E_RNA) where: Base-Base interactions energy: -43.537 where: short stacking energy: -30.673 Base-Backbone interact. energy: -0.916 local terms energy: -65.594781 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -122.127078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.127078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.127078 (E_RNA) where: Base-Base interactions energy: -45.912 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.294 local terms energy: -75.920619 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -363.908904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.908904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.908904 (E_RNA) where: Base-Base interactions energy: -242.074 where: short stacking energy: -94.864 Base-Backbone interact. energy: -0.368 local terms energy: -121.467008 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -383.649591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.649591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.649591 (E_RNA) where: Base-Base interactions energy: -261.462 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.496 local terms energy: -121.691159 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -369.347923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.347923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.347923 (E_RNA) where: Base-Base interactions energy: -250.051 where: short stacking energy: -117.170 Base-Backbone interact. energy: -1.039 local terms energy: -118.258579 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -337.993940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.993940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.993940 (E_RNA) where: Base-Base interactions energy: -236.497 where: short stacking energy: -102.257 Base-Backbone interact. energy: -0.886 local terms energy: -100.611069 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -327.604211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.604211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.604211 (E_RNA) where: Base-Base interactions energy: -224.555 where: short stacking energy: -89.709 Base-Backbone interact. energy: -0.169 local terms energy: -102.880427 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -26.100 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -306.949508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.949508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.949508 (E_RNA) where: Base-Base interactions energy: -204.890 where: short stacking energy: -92.835 Base-Backbone interact. energy: -2.191 local terms energy: -99.869352 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -260.696272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.696272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.696272 (E_RNA) where: Base-Base interactions energy: -169.242 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.269 local terms energy: -91.185211 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -225.217278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.217278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.217278 (E_RNA) where: Base-Base interactions energy: -137.563 where: short stacking energy: -54.781 Base-Backbone interact. energy: -0.287 local terms energy: -87.367583 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -14.822 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: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -150.793496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.793496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.793496 (E_RNA) where: Base-Base interactions energy: -79.493 where: short stacking energy: -40.790 Base-Backbone interact. energy: -0.249 local terms energy: -71.050754 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -4.436 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: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -111.400545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.400545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.400545 (E_RNA) where: Base-Base interactions energy: -45.330 where: short stacking energy: -42.261 Base-Backbone interact. energy: -0.234 local terms energy: -65.836520 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -11.211 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -13.049 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -397.292858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.292858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.292858 (E_RNA) where: Base-Base interactions energy: -272.686 where: short stacking energy: -118.744 Base-Backbone interact. energy: -0.240 local terms energy: -124.367023 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -37.878 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -359.866569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.866569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.866569 (E_RNA) where: Base-Base interactions energy: -252.014 where: short stacking energy: -106.872 Base-Backbone interact. energy: 0.262 local terms energy: -108.114382 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -352.048467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.048467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.048467 (E_RNA) where: Base-Base interactions energy: -233.987 where: short stacking energy: -103.956 Base-Backbone interact. energy: -0.114 local terms energy: -117.947427 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -369.023214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.023214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.023214 (E_RNA) where: Base-Base interactions energy: -248.735 where: short stacking energy: -107.580 Base-Backbone interact. energy: -0.134 local terms energy: -120.153831 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -31.867 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: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -321.003593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.003593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.003593 (E_RNA) where: Base-Base interactions energy: -218.279 where: short stacking energy: -92.328 Base-Backbone interact. energy: -0.049 local terms energy: -102.675461 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -329.210606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.210606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.210606 (E_RNA) where: Base-Base interactions energy: -218.977 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.255 local terms energy: -109.977852 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -24.510 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -274.363187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.363187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.363187 (E_RNA) where: Base-Base interactions energy: -180.726 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.104 local terms energy: -93.533803 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -21.469 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: 228 Temperature: 1.250000 Total energy: -221.845611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.845611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.845611 (E_RNA) where: Base-Base interactions energy: -136.743 where: short stacking energy: -63.438 Base-Backbone interact. energy: -1.377 local terms energy: -83.725714 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -143.806746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.806746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.806746 (E_RNA) where: Base-Base interactions energy: -75.290 where: short stacking energy: -46.137 Base-Backbone interact. energy: -0.165 local terms energy: -68.351380 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -122.621194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.621194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.621194 (E_RNA) where: Base-Base interactions energy: -52.419 where: short stacking energy: -28.913 Base-Backbone interact. energy: 0.198 local terms energy: -70.400343 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -398.441325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.441325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.441325 (E_RNA) where: Base-Base interactions energy: -266.482 where: short stacking energy: -122.640 Base-Backbone interact. energy: -0.943 local terms energy: -131.016534 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -363.990868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.990868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.990868 (E_RNA) where: Base-Base interactions energy: -249.851 where: short stacking energy: -106.059 Base-Backbone interact. energy: -0.597 local terms energy: -113.542967 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -29.971 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -343.697808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.697808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.697808 (E_RNA) where: Base-Base interactions energy: -225.432 where: short stacking energy: -98.875 Base-Backbone interact. energy: -0.405 local terms energy: -117.860901 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -371.202839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.202839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.202839 (E_RNA) where: Base-Base interactions energy: -256.813 where: short stacking energy: -115.277 Base-Backbone interact. energy: -0.257 local terms energy: -114.133255 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -308.616038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.616038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.616038 (E_RNA) where: Base-Base interactions energy: -207.170 where: short stacking energy: -79.074 Base-Backbone interact. energy: 2.761 local terms energy: -104.206613 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -287.326131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.326131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.326131 (E_RNA) where: Base-Base interactions energy: -187.495 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.132 local terms energy: -99.698704 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -23.573 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -309.959995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.959995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.959995 (E_RNA) where: Base-Base interactions energy: -209.304 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.012 local terms energy: -100.643315 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -23.177 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -202.982177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.982177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.982177 (E_RNA) where: Base-Base interactions energy: -111.133 where: short stacking energy: -51.656 Base-Backbone interact. energy: -0.374 local terms energy: -91.475008 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -105.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.349162 (E_RNA) where: Base-Base interactions energy: -38.764 where: short stacking energy: -29.538 Base-Backbone interact. energy: 0.285 local terms energy: -66.870125 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -13.328 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -103.205504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.205504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.205504 (E_RNA) where: Base-Base interactions energy: -40.486 where: short stacking energy: -39.215 Base-Backbone interact. energy: -0.283 local terms energy: -62.436897 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -10.621 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -363.957880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.957880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.957880 (E_RNA) where: Base-Base interactions energy: -255.371 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.408 local terms energy: -108.178602 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -381.439376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.439376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.439376 (E_RNA) where: Base-Base interactions energy: -267.267 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.201 local terms energy: -113.971375 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -379.115213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.115213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.115213 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.005 local terms energy: -116.764967 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -328.419058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.419058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.419058 (E_RNA) where: Base-Base interactions energy: -211.410 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.326 local terms energy: -116.682440 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -24.033 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -321.735182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.735182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.735182 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.038 local terms energy: -105.601667 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -283.332484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.332484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.332484 (E_RNA) where: Base-Base interactions energy: -184.392 where: short stacking energy: -81.475 Base-Backbone interact. energy: -0.060 local terms energy: -98.879675 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -290.450131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.450131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.450131 (E_RNA) where: Base-Base interactions energy: -187.517 where: short stacking energy: -73.921 Base-Backbone interact. energy: -0.371 local terms energy: -102.561527 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -223.941055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.941055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.941055 (E_RNA) where: Base-Base interactions energy: -139.050 where: short stacking energy: -64.541 Base-Backbone interact. energy: 0.094 local terms energy: -84.985278 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -113.788445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.788445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.788445 (E_RNA) where: Base-Base interactions energy: -50.227 where: short stacking energy: -40.952 Base-Backbone interact. energy: 0.287 local terms energy: -63.848454 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -104.310974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.310974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.310974 (E_RNA) where: Base-Base interactions energy: -35.360 where: short stacking energy: -34.881 Base-Backbone interact. energy: -0.335 local terms energy: -68.616301 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -9.903 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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -357.099922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.099922 (E_RNA) where: Base-Base interactions energy: -245.618 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.379 local terms energy: -111.102704 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -379.854593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.854593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.854593 (E_RNA) where: Base-Base interactions energy: -263.281 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.065 local terms energy: -116.508668 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -38.342 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -368.784987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.784987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.784987 (E_RNA) where: Base-Base interactions energy: -251.625 where: short stacking energy: -113.659 Base-Backbone interact. energy: -0.245 local terms energy: -116.914865 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -29.950 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: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -342.750376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.750376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.750376 (E_RNA) where: Base-Base interactions energy: -227.393 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.778 local terms energy: -114.579366 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -321.684886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.684886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.684886 (E_RNA) where: Base-Base interactions energy: -217.888 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.087 local terms energy: -103.710068 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -315.487874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.487874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.487874 (E_RNA) where: Base-Base interactions energy: -209.097 where: short stacking energy: -91.188 Base-Backbone interact. energy: -0.724 local terms energy: -105.666412 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -25.012 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -253.655783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.655783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.655783 (E_RNA) where: Base-Base interactions energy: -168.666 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.240 local terms energy: -84.749251 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -20.887 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -248.287951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.287951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.287951 (E_RNA) where: Base-Base interactions energy: -148.952 where: short stacking energy: -74.053 Base-Backbone interact. energy: -0.572 local terms energy: -98.763714 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -106.270594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.270594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.270594 (E_RNA) where: Base-Base interactions energy: -44.627 where: short stacking energy: -32.789 Base-Backbone interact. energy: -2.606 local terms energy: -59.037709 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: 0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -120.651378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.651378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.651378 (E_RNA) where: Base-Base interactions energy: -50.476 where: short stacking energy: -26.145 Base-Backbone interact. energy: 3.159 local terms energy: -73.334458 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: 1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -390.736279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.736279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.736279 (E_RNA) where: Base-Base interactions energy: -263.035 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.032 local terms energy: -127.668763 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -368.699552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.699552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.699552 (E_RNA) where: Base-Base interactions energy: -249.911 where: short stacking energy: -109.670 Base-Backbone interact. energy: -0.016 local terms energy: -118.772510 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -28.424 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: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -351.865001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.865001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.865001 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -104.555 Base-Backbone interact. energy: -0.074 local terms energy: -115.763845 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -34.468 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -364.635990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.635990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.635990 (E_RNA) where: Base-Base interactions energy: -252.264 where: short stacking energy: -110.511 Base-Backbone interact. energy: -0.004 local terms energy: -112.367308 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -321.693151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.693151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.693151 (E_RNA) where: Base-Base interactions energy: -212.984 where: short stacking energy: -86.964 Base-Backbone interact. energy: -2.901 local terms energy: -105.808435 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -28.931 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: 232 Temperature: 1.150000 Total energy: -321.954016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.954016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.954016 (E_RNA) where: Base-Base interactions energy: -214.247 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.515 local terms energy: -107.191878 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -243.438706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.438706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.438706 (E_RNA) where: Base-Base interactions energy: -150.760 where: short stacking energy: -66.138 Base-Backbone interact. energy: -0.156 local terms energy: -92.522869 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -271.770553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.770553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.770553 (E_RNA) where: Base-Base interactions energy: -178.739 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.012 local terms energy: -93.020007 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -23.360 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: 232 Temperature: 1.300000 Total energy: -121.779035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.779035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.779035 (E_RNA) where: Base-Base interactions energy: -49.398 where: short stacking energy: -41.592 Base-Backbone interact. energy: 2.037 local terms energy: -74.418483 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -105.333602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.333602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.333602 (E_RNA) where: Base-Base interactions energy: -39.839 where: short stacking energy: -39.515 Base-Backbone interact. energy: 1.103 local terms energy: -66.597833 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -2.575 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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -383.127369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.127369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.127369 (E_RNA) where: Base-Base interactions energy: -264.577 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.150 local terms energy: -118.399641 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -347.433427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.433427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.433427 (E_RNA) where: Base-Base interactions energy: -237.187 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.436 local terms energy: -109.810844 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -30.356 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -347.688004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.688004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.688004 (E_RNA) where: Base-Base interactions energy: -224.521 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.642 local terms energy: -122.524678 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -365.309128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.309128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.309128 (E_RNA) where: Base-Base interactions energy: -244.878 where: short stacking energy: -107.673 Base-Backbone interact. energy: 0.236 local terms energy: -120.667722 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -35.429 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -327.106483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.106483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.106483 (E_RNA) where: Base-Base interactions energy: -229.149 where: short stacking energy: -94.034 Base-Backbone interact. energy: -0.203 local terms energy: -97.754528 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -304.828926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.828926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.828926 (E_RNA) where: Base-Base interactions energy: -206.486 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.240 local terms energy: -98.102916 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -272.622368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.622368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.622368 (E_RNA) where: Base-Base interactions energy: -173.126 where: short stacking energy: -82.296 Base-Backbone interact. energy: -0.109 local terms energy: -99.387871 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -268.138052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.138052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.138052 (E_RNA) where: Base-Base interactions energy: -173.262 where: short stacking energy: -82.360 Base-Backbone interact. energy: -0.052 local terms energy: -94.823838 where: bonds (distance) C4'-P energy: -9.148 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -21.470 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: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -118.353967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.353967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.353967 (E_RNA) where: Base-Base interactions energy: -45.323 where: short stacking energy: -22.992 Base-Backbone interact. energy: -1.039 local terms energy: -71.991590 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -16.732 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -116.152037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.152037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.152037 (E_RNA) where: Base-Base interactions energy: -38.328 where: short stacking energy: -35.588 Base-Backbone interact. energy: -0.144 local terms energy: -77.679790 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -386.120073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.120073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.120073 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -112.032 Base-Backbone interact. energy: -1.084 local terms energy: -126.542631 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -360.755119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.755119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.755119 (E_RNA) where: Base-Base interactions energy: -240.791 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.001 local terms energy: -119.962408 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -32.677 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -370.577968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.577968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.577968 (E_RNA) where: Base-Base interactions energy: -253.028 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.016 local terms energy: -117.533984 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -334.930208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.930208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.930208 (E_RNA) where: Base-Base interactions energy: -224.808 where: short stacking energy: -85.512 Base-Backbone interact. energy: -0.091 local terms energy: -110.031612 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -314.607472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.607472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.607472 (E_RNA) where: Base-Base interactions energy: -207.893 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.538 local terms energy: -106.176622 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -320.903430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.903430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.903430 (E_RNA) where: Base-Base interactions energy: -213.408 where: short stacking energy: -90.155 Base-Backbone interact. energy: -0.103 local terms energy: -107.392545 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -272.452150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.452150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.452150 (E_RNA) where: Base-Base interactions energy: -179.021 where: short stacking energy: -80.144 Base-Backbone interact. energy: -0.109 local terms energy: -93.322157 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -252.788210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.788210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.788210 (E_RNA) where: Base-Base interactions energy: -159.057 where: short stacking energy: -74.869 Base-Backbone interact. energy: -0.716 local terms energy: -93.015744 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -138.293802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.293802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.293802 (E_RNA) where: Base-Base interactions energy: -67.895 where: short stacking energy: -48.420 Base-Backbone interact. energy: -0.144 local terms energy: -70.255344 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -8.045 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -112.846591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.846591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.846591 (E_RNA) where: Base-Base interactions energy: -37.464 where: short stacking energy: -32.837 Base-Backbone interact. energy: -0.475 local terms energy: -74.907678 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -5.534 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: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -390.669208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.669208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.669208 (E_RNA) where: Base-Base interactions energy: -271.830 where: short stacking energy: -119.873 Base-Backbone interact. energy: -0.382 local terms energy: -118.457481 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -392.449046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.449046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.449046 (E_RNA) where: Base-Base interactions energy: -266.849 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.087 local terms energy: -125.513305 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -344.075313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.075313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.075313 (E_RNA) where: Base-Base interactions energy: -228.163 where: short stacking energy: -94.882 Base-Backbone interact. energy: -0.052 local terms energy: -115.860114 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -362.087831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.087831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.087831 (E_RNA) where: Base-Base interactions energy: -247.871 where: short stacking energy: -100.532 Base-Backbone interact. energy: -0.069 local terms energy: -114.147930 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -346.882755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.882755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.882755 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -97.920 Base-Backbone interact. energy: -0.007 local terms energy: -113.077632 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -29.804 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -323.965149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.965149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.965149 (E_RNA) where: Base-Base interactions energy: -211.732 where: short stacking energy: -84.173 Base-Backbone interact. energy: -0.673 local terms energy: -111.559569 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -277.844837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.844837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.844837 (E_RNA) where: Base-Base interactions energy: -166.461 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.203 local terms energy: -111.180156 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -28.504 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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -249.609694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.609694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.609694 (E_RNA) where: Base-Base interactions energy: -157.565 where: short stacking energy: -76.222 Base-Backbone interact. energy: -0.536 local terms energy: -91.508559 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -12.064 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: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -112.022666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.022666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.022666 (E_RNA) where: Base-Base interactions energy: -33.227 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.129 local terms energy: -78.666562 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -108.169392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.169392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.169392 (E_RNA) where: Base-Base interactions energy: -37.459 where: short stacking energy: -33.414 Base-Backbone interact. energy: -0.198 local terms energy: -70.512963 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -375.585446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.585446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.585446 (E_RNA) where: Base-Base interactions energy: -250.509 where: short stacking energy: -104.497 Base-Backbone interact. energy: -0.427 local terms energy: -124.649004 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -383.098082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.098082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.098082 (E_RNA) where: Base-Base interactions energy: -262.062 where: short stacking energy: -119.935 Base-Backbone interact. energy: -0.096 local terms energy: -120.939612 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -35.584 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: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -345.585474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.585474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.585474 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.255 local terms energy: -104.952629 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -343.937968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.937968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.937968 (E_RNA) where: Base-Base interactions energy: -223.462 where: short stacking energy: -100.118 Base-Backbone interact. energy: 0.649 local terms energy: -121.124380 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -319.063132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.063132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.063132 (E_RNA) where: Base-Base interactions energy: -201.034 where: short stacking energy: -84.922 Base-Backbone interact. energy: -0.907 local terms energy: -117.121951 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -323.876742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.876742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.876742 (E_RNA) where: Base-Base interactions energy: -218.298 where: short stacking energy: -89.970 Base-Backbone interact. energy: -0.093 local terms energy: -105.485776 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -27.622 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: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -257.346853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.346853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.346853 (E_RNA) where: Base-Base interactions energy: -163.260 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.051 local terms energy: -94.035969 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -243.828379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.828379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.828379 (E_RNA) where: Base-Base interactions energy: -157.869 where: short stacking energy: -69.673 Base-Backbone interact. energy: -0.128 local terms energy: -85.831057 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -18.659 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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -111.506889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.506889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.506889 (E_RNA) where: Base-Base interactions energy: -40.386 where: short stacking energy: -29.577 Base-Backbone interact. energy: 0.186 local terms energy: -71.306752 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: 1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -99.186107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.186107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.186107 (E_RNA) where: Base-Base interactions energy: -31.287 where: short stacking energy: -30.666 Base-Backbone interact. energy: -1.200 local terms energy: -66.699346 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: 0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -377.453485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.453485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.453485 (E_RNA) where: Base-Base interactions energy: -258.580 where: short stacking energy: -113.567 Base-Backbone interact. energy: -0.694 local terms energy: -118.179210 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -30.810 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: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -388.609690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.609690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.609690 (E_RNA) where: Base-Base interactions energy: -259.224 where: short stacking energy: -113.895 Base-Backbone interact. energy: -0.003 local terms energy: -129.383137 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -350.877686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.877686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.877686 (E_RNA) where: Base-Base interactions energy: -243.038 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.238 local terms energy: -107.602064 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -349.634512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.634512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.634512 (E_RNA) where: Base-Base interactions energy: -241.244 where: short stacking energy: -101.594 Base-Backbone interact. energy: -0.280 local terms energy: -108.111001 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -329.992116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.992116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.992116 (E_RNA) where: Base-Base interactions energy: -229.475 where: short stacking energy: -100.229 Base-Backbone interact. energy: -0.119 local terms energy: -100.398145 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -309.379901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.379901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.379901 (E_RNA) where: Base-Base interactions energy: -207.121 where: short stacking energy: -91.826 Base-Backbone interact. energy: -0.397 local terms energy: -101.862030 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -234.593157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.593157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.593157 (E_RNA) where: Base-Base interactions energy: -150.122 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.402 local terms energy: -84.069030 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -13.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -228.528393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.528393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.528393 (E_RNA) where: Base-Base interactions energy: -150.910 where: short stacking energy: -77.683 Base-Backbone interact. energy: -0.361 local terms energy: -77.257355 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -119.096442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.096442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.096442 (E_RNA) where: Base-Base interactions energy: -47.266 where: short stacking energy: -37.453 Base-Backbone interact. energy: -0.182 local terms energy: -71.648417 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -109.508507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.508507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.508507 (E_RNA) where: Base-Base interactions energy: -33.600 where: short stacking energy: -33.380 Base-Backbone interact. energy: -0.233 local terms energy: -75.675597 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -392.380474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.380474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.380474 (E_RNA) where: Base-Base interactions energy: -265.246 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.168 local terms energy: -126.966079 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -36.324 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -385.740215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.740215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.740215 (E_RNA) where: Base-Base interactions energy: -259.044 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.009 local terms energy: -126.686763 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -36.106 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -352.103864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.103864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.103864 (E_RNA) where: Base-Base interactions energy: -240.752 where: short stacking energy: -102.386 Base-Backbone interact. energy: 0.396 local terms energy: -111.748369 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -348.197209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.197209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.197209 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.594 local terms energy: -108.566593 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -338.428246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.428246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.428246 (E_RNA) where: Base-Base interactions energy: -233.032 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.211 local terms energy: -105.185451 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -316.750545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.750545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.750545 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.250 local terms energy: -90.469278 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -17.615 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -235.066112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.066112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.066112 (E_RNA) where: Base-Base interactions energy: -146.795 where: short stacking energy: -69.696 Base-Backbone interact. energy: -0.207 local terms energy: -88.063857 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -12.468 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: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -203.650655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.650655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.650655 (E_RNA) where: Base-Base interactions energy: -127.081 where: short stacking energy: -44.983 Base-Backbone interact. energy: -0.429 local terms energy: -76.140403 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -6.493 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -122.257859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.257859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.257859 (E_RNA) where: Base-Base interactions energy: -56.950 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.306 local terms energy: -65.001580 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -15.899 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -116.920193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.920193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.920193 (E_RNA) where: Base-Base interactions energy: -52.851 where: short stacking energy: -29.178 Base-Backbone interact. energy: -0.102 local terms energy: -63.967380 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -11.180 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -392.841723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.841723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.841723 (E_RNA) where: Base-Base interactions energy: -262.128 where: short stacking energy: -113.879 Base-Backbone interact. energy: 0.203 local terms energy: -130.916908 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -388.512622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.512622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512622 (E_RNA) where: Base-Base interactions energy: -255.454 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.694 local terms energy: -132.364460 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -345.171132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.171132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.171132 (E_RNA) where: Base-Base interactions energy: -227.765 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.767 local terms energy: -116.639115 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -347.419858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.419858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.419858 (E_RNA) where: Base-Base interactions energy: -236.177 where: short stacking energy: -95.403 Base-Backbone interact. energy: -0.551 local terms energy: -110.691975 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -334.337373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.337373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.337373 (E_RNA) where: Base-Base interactions energy: -222.740 where: short stacking energy: -86.050 Base-Backbone interact. energy: -0.089 local terms energy: -111.508792 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -27.406 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: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -333.633745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.633745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.633745 (E_RNA) where: Base-Base interactions energy: -228.876 where: short stacking energy: -96.133 Base-Backbone interact. energy: 0.762 local terms energy: -105.520061 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -28.247 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -233.041709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.041709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.041709 (E_RNA) where: Base-Base interactions energy: -141.164 where: short stacking energy: -62.065 Base-Backbone interact. energy: -0.807 local terms energy: -91.071006 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -9.842 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -137.700060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.700060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.700060 (E_RNA) where: Base-Base interactions energy: -58.973 where: short stacking energy: -44.010 Base-Backbone interact. energy: -0.281 local terms energy: -78.446269 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -219.262184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.262184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.262184 (E_RNA) where: Base-Base interactions energy: -132.373 where: short stacking energy: -61.433 Base-Backbone interact. energy: 1.119 local terms energy: -88.008247 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -103.378050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.378050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.378050 (E_RNA) where: Base-Base interactions energy: -44.573 where: short stacking energy: -37.018 Base-Backbone interact. energy: 0.651 local terms energy: -59.455755 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -3.739 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: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -394.145034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.145034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.145034 (E_RNA) where: Base-Base interactions energy: -271.231 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.633 local terms energy: -122.280883 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -382.292000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.292000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.292000 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.152 local terms energy: -113.904115 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -34.291 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: 240 Temperature: 1.000000 Total energy: -349.592521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.592521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.592521 (E_RNA) where: Base-Base interactions energy: -231.245 where: short stacking energy: -101.973 Base-Backbone interact. energy: -0.064 local terms energy: -118.284370 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -350.786487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.786487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.786487 (E_RNA) where: Base-Base interactions energy: -239.013 where: short stacking energy: -105.360 Base-Backbone interact. energy: -0.054 local terms energy: -111.719383 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -28.643 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -335.812295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.812295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.812295 (E_RNA) where: Base-Base interactions energy: -227.777 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.290 local terms energy: -107.746103 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -333.993255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.993255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.993255 (E_RNA) where: Base-Base interactions energy: -222.126 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.610 local terms energy: -111.257692 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -260.956190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.956190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.956190 (E_RNA) where: Base-Base interactions energy: -175.229 where: short stacking energy: -83.532 Base-Backbone interact. energy: -0.405 local terms energy: -85.322216 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -7.361 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -133.630742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.630742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.630742 (E_RNA) where: Base-Base interactions energy: -57.698 where: short stacking energy: -47.084 Base-Backbone interact. energy: 1.422 local terms energy: -77.354500 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -7.137 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -214.036417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.036417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.036417 (E_RNA) where: Base-Base interactions energy: -129.700 where: short stacking energy: -56.347 Base-Backbone interact. energy: -0.490 local terms energy: -83.846409 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -110.800647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.800647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.800647 (E_RNA) where: Base-Base interactions energy: -38.883 where: short stacking energy: -29.812 Base-Backbone interact. energy: 0.128 local terms energy: -72.045901 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: 3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -389.554852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.554852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.554852 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.023 local terms energy: -128.851008 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -389.091036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.091036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.091036 (E_RNA) where: Base-Base interactions energy: -262.250 where: short stacking energy: -123.706 Base-Backbone interact. energy: -0.061 local terms energy: -126.780737 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -340.236431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.236431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.236431 (E_RNA) where: Base-Base interactions energy: -223.629 where: short stacking energy: -98.071 Base-Backbone interact. energy: -0.004 local terms energy: -116.603475 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -30.676 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: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -354.468759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.468759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.468759 (E_RNA) where: Base-Base interactions energy: -241.427 where: short stacking energy: -104.000 Base-Backbone interact. energy: -0.040 local terms energy: -113.001858 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -31.245 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -334.109943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.109943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.109943 (E_RNA) where: Base-Base interactions energy: -225.644 where: short stacking energy: -94.033 Base-Backbone interact. energy: -0.649 local terms energy: -107.817841 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -28.931 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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -322.560654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.560654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.560654 (E_RNA) where: Base-Base interactions energy: -221.824 where: short stacking energy: -87.971 Base-Backbone interact. energy: -0.110 local terms energy: -100.626837 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -269.080277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.080277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.080277 (E_RNA) where: Base-Base interactions energy: -169.397 where: short stacking energy: -79.015 Base-Backbone interact. energy: -0.399 local terms energy: -99.284481 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -226.629416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.629416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.629416 (E_RNA) where: Base-Base interactions energy: -140.988 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.114 local terms energy: -85.527652 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -20.173 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -121.201988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.201988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.201988 (E_RNA) where: Base-Base interactions energy: -42.390 where: short stacking energy: -37.200 Base-Backbone interact. energy: 2.310 local terms energy: -81.121903 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -103.529296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.529296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.529296 (E_RNA) where: Base-Base interactions energy: -44.952 where: short stacking energy: -42.100 Base-Backbone interact. energy: 1.182 local terms energy: -59.759676 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -396.248178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.248178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.248178 (E_RNA) where: Base-Base interactions energy: -275.515 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.899 local terms energy: -119.833762 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -37.742 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: 242 Temperature: 0.950000 Total energy: -393.805306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.805306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.805306 (E_RNA) where: Base-Base interactions energy: -276.043 where: short stacking energy: -122.798 Base-Backbone interact. energy: -0.243 local terms energy: -117.519699 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -36.179 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -335.202554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.202554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.202554 (E_RNA) where: Base-Base interactions energy: -230.615 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.660 local terms energy: -103.928020 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -28.982 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: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -340.085796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.085796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.085796 (E_RNA) where: Base-Base interactions energy: -220.890 where: short stacking energy: -100.913 Base-Backbone interact. energy: -0.342 local terms energy: -118.853997 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -320.825246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.825246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.825246 (E_RNA) where: Base-Base interactions energy: -217.290 where: short stacking energy: -88.271 Base-Backbone interact. energy: -0.107 local terms energy: -103.428848 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -333.849260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.849260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.849260 (E_RNA) where: Base-Base interactions energy: -215.428 where: short stacking energy: -93.023 Base-Backbone interact. energy: 0.393 local terms energy: -118.814645 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -255.356997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.356997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.356997 (E_RNA) where: Base-Base interactions energy: -159.840 where: short stacking energy: -72.866 Base-Backbone interact. energy: -0.378 local terms energy: -95.138773 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -216.173790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.173790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.173790 (E_RNA) where: Base-Base interactions energy: -131.678 where: short stacking energy: -55.402 Base-Backbone interact. energy: -0.275 local terms energy: -84.220827 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -128.277921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.277921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.277921 (E_RNA) where: Base-Base interactions energy: -46.111 where: short stacking energy: -43.650 Base-Backbone interact. energy: -0.754 local terms energy: -81.412578 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -12.780 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -95.186450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.186450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.186450 (E_RNA) where: Base-Base interactions energy: -34.698 where: short stacking energy: -22.953 Base-Backbone interact. energy: -0.551 local terms energy: -59.937688 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: 6.670 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -397.704854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.704854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.704854 (E_RNA) where: Base-Base interactions energy: -273.830 where: short stacking energy: -126.308 Base-Backbone interact. energy: -0.041 local terms energy: -123.833298 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -388.732142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.732142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.732142 (E_RNA) where: Base-Base interactions energy: -264.612 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.611 local terms energy: -123.509666 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -334.594540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.594540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.594540 (E_RNA) where: Base-Base interactions energy: -225.344 where: short stacking energy: -101.710 Base-Backbone interact. energy: 0.227 local terms energy: -109.477333 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -319.094360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.094360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.094360 (E_RNA) where: Base-Base interactions energy: -218.505 where: short stacking energy: -84.754 Base-Backbone interact. energy: -0.531 local terms energy: -100.059022 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -22.994 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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -322.872982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.872982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.872982 (E_RNA) where: Base-Base interactions energy: -223.623 where: short stacking energy: -83.473 Base-Backbone interact. energy: -0.983 local terms energy: -98.267059 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -325.232271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.232271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.232271 (E_RNA) where: Base-Base interactions energy: -215.840 where: short stacking energy: -88.482 Base-Backbone interact. energy: -1.134 local terms energy: -108.257753 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -25.364 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -250.092271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.092271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.092271 (E_RNA) where: Base-Base interactions energy: -169.187 where: short stacking energy: -72.561 Base-Backbone interact. energy: -0.304 local terms energy: -80.601253 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -15.244 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -247.115756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.115756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.115756 (E_RNA) where: Base-Base interactions energy: -159.727 where: short stacking energy: -68.988 Base-Backbone interact. energy: -0.338 local terms energy: -87.050672 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -117.958781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.958781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.958781 (E_RNA) where: Base-Base interactions energy: -43.254 where: short stacking energy: -36.411 Base-Backbone interact. energy: 0.698 local terms energy: -75.402575 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -100.123904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.123904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.123904 (E_RNA) where: Base-Base interactions energy: -35.328 where: short stacking energy: -27.931 Base-Backbone interact. energy: -1.426 local terms energy: -63.370043 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: 1.141 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -391.155595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.155595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.155595 (E_RNA) where: Base-Base interactions energy: -269.739 where: short stacking energy: -124.968 Base-Backbone interact. energy: -0.079 local terms energy: -121.338562 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -397.879446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.879446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.879446 (E_RNA) where: Base-Base interactions energy: -262.710 where: short stacking energy: -116.467 Base-Backbone interact. energy: -0.019 local terms energy: -135.151053 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -327.296086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.296086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.296086 (E_RNA) where: Base-Base interactions energy: -226.172 where: short stacking energy: -90.361 Base-Backbone interact. energy: -0.909 local terms energy: -100.214368 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -335.196804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.196804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.196804 (E_RNA) where: Base-Base interactions energy: -228.118 where: short stacking energy: -100.929 Base-Backbone interact. energy: -0.017 local terms energy: -107.061676 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -316.792897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.792897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.792897 (E_RNA) where: Base-Base interactions energy: -214.183 where: short stacking energy: -94.463 Base-Backbone interact. energy: -0.031 local terms energy: -102.579213 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -25.636 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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -327.111763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.111763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.111763 (E_RNA) where: Base-Base interactions energy: -233.370 where: short stacking energy: -94.438 Base-Backbone interact. energy: -0.837 local terms energy: -92.904087 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -214.599110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.599110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.599110 (E_RNA) where: Base-Base interactions energy: -137.483 where: short stacking energy: -63.228 Base-Backbone interact. energy: -1.419 local terms energy: -75.696994 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -7.899 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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -216.834180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.834180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.834180 (E_RNA) where: Base-Base interactions energy: -132.121 where: short stacking energy: -53.745 Base-Backbone interact. energy: -0.175 local terms energy: -84.538066 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -111.906112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.906112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.906112 (E_RNA) where: Base-Base interactions energy: -42.415 where: short stacking energy: -31.265 Base-Backbone interact. energy: -1.288 local terms energy: -68.203891 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: 4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -108.680200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.680200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.680200 (E_RNA) where: Base-Base interactions energy: -41.021 where: short stacking energy: -39.185 Base-Backbone interact. energy: -0.394 local terms energy: -67.265890 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -389.737770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.737770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.737770 (E_RNA) where: Base-Base interactions energy: -262.799 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.004 local terms energy: -126.934199 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -378.415767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.415767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.415767 (E_RNA) where: Base-Base interactions energy: -257.707 where: short stacking energy: -107.627 Base-Backbone interact. energy: -0.147 local terms energy: -120.561127 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -350.574749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.574749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.574749 (E_RNA) where: Base-Base interactions energy: -238.565 where: short stacking energy: -98.882 Base-Backbone interact. energy: 0.162 local terms energy: -112.171732 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -342.737058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.737058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737058 (E_RNA) where: Base-Base interactions energy: -230.221 where: short stacking energy: -98.440 Base-Backbone interact. energy: -0.487 local terms energy: -112.028896 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -31.575 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: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -339.953929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.953929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.953929 (E_RNA) where: Base-Base interactions energy: -238.411 where: short stacking energy: -86.693 Base-Backbone interact. energy: 0.878 local terms energy: -102.420476 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -320.320384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.320384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.320384 (E_RNA) where: Base-Base interactions energy: -214.607 where: short stacking energy: -91.537 Base-Backbone interact. energy: -0.051 local terms energy: -105.662431 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -24.126 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -260.268702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.268702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.268702 (E_RNA) where: Base-Base interactions energy: -171.757 where: short stacking energy: -72.463 Base-Backbone interact. energy: -0.148 local terms energy: -88.364210 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -8.657 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -221.542971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.542971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.542971 (E_RNA) where: Base-Base interactions energy: -134.042 where: short stacking energy: -65.059 Base-Backbone interact. energy: -0.750 local terms energy: -86.750833 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -14.872 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: 245 Temperature: 1.300000 Total energy: -122.967997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.967997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.967997 (E_RNA) where: Base-Base interactions energy: -54.194 where: short stacking energy: -45.696 Base-Backbone interact. energy: -0.138 local terms energy: -68.635753 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -0.517 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: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -95.761597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.761597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.761597 (E_RNA) where: Base-Base interactions energy: -34.453 where: short stacking energy: -27.079 Base-Backbone interact. energy: 1.237 local terms energy: -62.546231 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: 3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -397.577808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.577808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.577808 (E_RNA) where: Base-Base interactions energy: -270.784 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.067 local terms energy: -126.727414 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -37.722 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -373.327589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.327589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.327589 (E_RNA) where: Base-Base interactions energy: -260.467 where: short stacking energy: -118.604 Base-Backbone interact. energy: -0.226 local terms energy: -112.634663 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -345.278997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.278997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.278997 (E_RNA) where: Base-Base interactions energy: -237.613 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.244 local terms energy: -107.422076 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -30.923 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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -341.188855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.188855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.188855 (E_RNA) where: Base-Base interactions energy: -238.445 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.392 local terms energy: -102.352140 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -26.028 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -317.101292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.101292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.101292 (E_RNA) where: Base-Base interactions energy: -210.390 where: short stacking energy: -88.827 Base-Backbone interact. energy: 0.502 local terms energy: -107.214035 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -322.961315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.961315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.961315 (E_RNA) where: Base-Base interactions energy: -232.608 where: short stacking energy: -90.983 Base-Backbone interact. energy: 0.480 local terms energy: -90.833147 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -9.828 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -24.868 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -329.611972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.611972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.611972 (E_RNA) where: Base-Base interactions energy: -223.032 where: short stacking energy: -97.367 Base-Backbone interact. energy: -1.098 local terms energy: -105.482054 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -226.341592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341592 (E_RNA) where: Base-Base interactions energy: -140.919 where: short stacking energy: -50.823 Base-Backbone interact. energy: -0.714 local terms energy: -84.708309 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -9.106 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -142.539719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.539719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.539719 (E_RNA) where: Base-Base interactions energy: -70.895 where: short stacking energy: -38.312 Base-Backbone interact. energy: -0.006 local terms energy: -71.638814 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -6.670 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: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -106.174431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.174431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.174431 (E_RNA) where: Base-Base interactions energy: -26.943 where: short stacking energy: -25.679 Base-Backbone interact. energy: -1.269 local terms energy: -77.961798 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: 4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -392.123574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.123574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.123574 (E_RNA) where: Base-Base interactions energy: -270.917 where: short stacking energy: -119.921 Base-Backbone interact. energy: 0.573 local terms energy: -121.779684 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -385.550256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.550256 (E_RNA) where: Base-Base interactions energy: -260.044 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.269 local terms energy: -125.237931 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -345.597361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.597361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.597361 (E_RNA) where: Base-Base interactions energy: -234.427 where: short stacking energy: -84.669 Base-Backbone interact. energy: -0.527 local terms energy: -110.642962 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -342.736678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.736678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.736678 (E_RNA) where: Base-Base interactions energy: -232.848 where: short stacking energy: -96.193 Base-Backbone interact. energy: -0.022 local terms energy: -109.867541 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -335.240572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.240572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.240572 (E_RNA) where: Base-Base interactions energy: -226.389 where: short stacking energy: -94.701 Base-Backbone interact. energy: -0.153 local terms energy: -108.697825 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -29.491 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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -314.316315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.316315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.316315 (E_RNA) where: Base-Base interactions energy: -204.040 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.599 local terms energy: -109.677192 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -326.993155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.993155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.993155 (E_RNA) where: Base-Base interactions energy: -226.323 where: short stacking energy: -98.185 Base-Backbone interact. energy: -1.188 local terms energy: -99.482794 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -252.372669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.372669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.372669 (E_RNA) where: Base-Base interactions energy: -158.957 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.111 local terms energy: -93.303915 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -121.978401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.978401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.978401 (E_RNA) where: Base-Base interactions energy: -53.051 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.862 local terms energy: -68.064771 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -100.382169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.382169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.382169 (E_RNA) where: Base-Base interactions energy: -46.515 where: short stacking energy: -44.449 Base-Backbone interact. energy: 0.801 local terms energy: -54.668350 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -395.665320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.665320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.665320 (E_RNA) where: Base-Base interactions energy: -267.954 where: short stacking energy: -122.108 Base-Backbone interact. energy: -0.016 local terms energy: -127.695868 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -390.929549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.929549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.929549 (E_RNA) where: Base-Base interactions energy: -269.164 where: short stacking energy: -122.105 Base-Backbone interact. energy: -0.168 local terms energy: -121.596871 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -33.802 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -360.155294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.155294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.155294 (E_RNA) where: Base-Base interactions energy: -251.946 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.692 local terms energy: -107.517352 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -31.502 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -349.673900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.673900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.673900 (E_RNA) where: Base-Base interactions energy: -239.394 where: short stacking energy: -98.539 Base-Backbone interact. energy: -0.053 local terms energy: -110.227324 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -359.535407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.535407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.535407 (E_RNA) where: Base-Base interactions energy: -239.275 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.619 local terms energy: -119.641048 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -339.870565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.870565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.870565 (E_RNA) where: Base-Base interactions energy: -219.872 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.042 local terms energy: -119.956650 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -299.266242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.266242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.266242 (E_RNA) where: Base-Base interactions energy: -206.123 where: short stacking energy: -79.423 Base-Backbone interact. energy: -0.291 local terms energy: -92.852604 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -254.683133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.683133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.683133 (E_RNA) where: Base-Base interactions energy: -156.899 where: short stacking energy: -82.271 Base-Backbone interact. energy: -0.792 local terms energy: -96.991663 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -139.606271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.606271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.606271 (E_RNA) where: Base-Base interactions energy: -63.774 where: short stacking energy: -33.876 Base-Backbone interact. energy: 0.837 local terms energy: -76.668937 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -8.051 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -107.551818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.551818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.551818 (E_RNA) where: Base-Base interactions energy: -43.071 where: short stacking energy: -26.778 Base-Backbone interact. energy: -0.222 local terms energy: -64.258277 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -390.819863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.819863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.819863 (E_RNA) where: Base-Base interactions energy: -262.815 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.045 local terms energy: -127.959710 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -386.562001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.562001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.562001 (E_RNA) where: Base-Base interactions energy: -260.975 where: short stacking energy: -121.777 Base-Backbone interact. energy: -0.003 local terms energy: -125.584103 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -352.176834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.176834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.176834 (E_RNA) where: Base-Base interactions energy: -242.323 where: short stacking energy: -98.277 Base-Backbone interact. energy: -1.387 local terms energy: -108.466653 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -24.474 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -377.459020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.459020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.459020 (E_RNA) where: Base-Base interactions energy: -258.257 where: short stacking energy: -115.274 Base-Backbone interact. energy: -0.001 local terms energy: -119.200481 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -328.269417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.269417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.269417 (E_RNA) where: Base-Base interactions energy: -228.099 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.080 local terms energy: -100.090412 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -315.714625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.714625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.714625 (E_RNA) where: Base-Base interactions energy: -220.679 where: short stacking energy: -92.436 Base-Backbone interact. energy: -0.150 local terms energy: -94.885993 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -316.140384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.140384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.140384 (E_RNA) where: Base-Base interactions energy: -225.085 where: short stacking energy: -92.647 Base-Backbone interact. energy: -0.308 local terms energy: -90.746979 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -24.707 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: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -234.104043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.104043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.104043 (E_RNA) where: Base-Base interactions energy: -135.830 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.614 local terms energy: -97.659880 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -12.984 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -115.620293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.620293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.620293 (E_RNA) where: Base-Base interactions energy: -38.852 where: short stacking energy: -37.838 Base-Backbone interact. energy: 0.110 local terms energy: -76.878464 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -120.219690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.219690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.219690 (E_RNA) where: Base-Base interactions energy: -59.984 where: short stacking energy: -34.852 Base-Backbone interact. energy: -0.550 local terms energy: -59.685175 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -0.539 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: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -397.854604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.854604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.854604 (E_RNA) where: Base-Base interactions energy: -273.692 where: short stacking energy: -125.154 Base-Backbone interact. energy: -0.035 local terms energy: -124.127938 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -384.803037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.803037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.803037 (E_RNA) where: Base-Base interactions energy: -257.985 where: short stacking energy: -112.538 Base-Backbone interact. energy: -0.593 local terms energy: -126.225446 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -35.195 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -374.181894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.181894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.181894 (E_RNA) where: Base-Base interactions energy: -257.996 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.622 local terms energy: -115.563918 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -34.899 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -345.053156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.053156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.053156 (E_RNA) where: Base-Base interactions energy: -232.476 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.011 local terms energy: -112.565650 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -336.307555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.307555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.307555 (E_RNA) where: Base-Base interactions energy: -222.574 where: short stacking energy: -103.222 Base-Backbone interact. energy: -1.220 local terms energy: -112.513891 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -304.836944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.836944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.836944 (E_RNA) where: Base-Base interactions energy: -200.060 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.862 local terms energy: -103.914488 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -284.466311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.466311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.466311 (E_RNA) where: Base-Base interactions energy: -200.548 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.274 local terms energy: -83.644989 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -209.870074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.870074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.870074 (E_RNA) where: Base-Base interactions energy: -134.460 where: short stacking energy: -62.932 Base-Backbone interact. energy: 1.964 local terms energy: -77.374095 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -137.356577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.356577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.356577 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -41.879 Base-Backbone interact. energy: -1.403 local terms energy: -76.052490 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -120.714018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.714018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.714018 (E_RNA) where: Base-Base interactions energy: -51.919 where: short stacking energy: -24.373 Base-Backbone interact. energy: -1.904 local terms energy: -66.890537 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: 0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -395.954581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.954581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.954581 (E_RNA) where: Base-Base interactions energy: -265.382 where: short stacking energy: -119.717 Base-Backbone interact. energy: -1.311 local terms energy: -129.261930 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -385.938008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.938008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.938008 (E_RNA) where: Base-Base interactions energy: -260.319 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.139 local terms energy: -125.479873 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -386.129214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.129214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.129214 (E_RNA) where: Base-Base interactions energy: -256.801 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.796 local terms energy: -128.532874 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -32.158 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: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -354.703026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.703026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.703026 (E_RNA) where: Base-Base interactions energy: -238.742 where: short stacking energy: -104.655 Base-Backbone interact. energy: -0.168 local terms energy: -115.792329 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -336.298752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.298752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.298752 (E_RNA) where: Base-Base interactions energy: -238.653 where: short stacking energy: -103.196 Base-Backbone interact. energy: -0.302 local terms energy: -97.343577 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -311.288588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.288588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.288588 (E_RNA) where: Base-Base interactions energy: -202.254 where: short stacking energy: -82.801 Base-Backbone interact. energy: -1.010 local terms energy: -108.024882 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -261.443650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.443650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.443650 (E_RNA) where: Base-Base interactions energy: -168.101 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.423 local terms energy: -92.919823 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -17.513 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: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -213.343932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.343932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.343932 (E_RNA) where: Base-Base interactions energy: -123.602 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.451 local terms energy: -89.290669 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -9.779 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: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -130.173433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.173433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.173433 (E_RNA) where: Base-Base interactions energy: -46.711 where: short stacking energy: -29.328 Base-Backbone interact. energy: -0.797 local terms energy: -82.665411 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -117.054774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.054774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.054774 (E_RNA) where: Base-Base interactions energy: -45.102 where: short stacking energy: -34.774 Base-Backbone interact. energy: -1.620 local terms energy: -70.332450 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -386.108573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.108573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.108573 (E_RNA) where: Base-Base interactions energy: -255.833 where: short stacking energy: -115.485 Base-Backbone interact. energy: -0.013 local terms energy: -130.262619 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -36.223 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -377.883544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.883544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.883544 (E_RNA) where: Base-Base interactions energy: -256.347 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.291 local terms energy: -121.244736 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -379.317706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.317706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.317706 (E_RNA) where: Base-Base interactions energy: -252.533 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.834 local terms energy: -125.950773 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -344.123244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.123244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.123244 (E_RNA) where: Base-Base interactions energy: -233.762 where: short stacking energy: -97.199 Base-Backbone interact. energy: -1.098 local terms energy: -109.262600 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -27.484 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: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -305.544422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.544422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.544422 (E_RNA) where: Base-Base interactions energy: -206.477 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.125 local terms energy: -98.942568 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -19.710 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -311.688174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.688174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.688174 (E_RNA) where: Base-Base interactions energy: -219.277 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.143 local terms energy: -92.268102 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -291.405079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.405079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.405079 (E_RNA) where: Base-Base interactions energy: -205.408 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.626 local terms energy: -85.370815 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -19.806 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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -194.009763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.009763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.009763 (E_RNA) where: Base-Base interactions energy: -106.914 where: short stacking energy: -63.340 Base-Backbone interact. energy: -1.452 local terms energy: -85.643047 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -12.436 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -156.446499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.446499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.446499 (E_RNA) where: Base-Base interactions energy: -82.338 where: short stacking energy: -47.962 Base-Backbone interact. energy: -0.335 local terms energy: -73.773865 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -112.264280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.264280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.264280 (E_RNA) where: Base-Base interactions energy: -41.748 where: short stacking energy: -35.970 Base-Backbone interact. energy: -1.007 local terms energy: -69.509440 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -385.604475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.604475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.604475 (E_RNA) where: Base-Base interactions energy: -261.654 where: short stacking energy: -114.409 Base-Backbone interact. energy: -1.064 local terms energy: -122.886883 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -390.907816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.907816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.907816 (E_RNA) where: Base-Base interactions energy: -264.523 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.001 local terms energy: -126.383775 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -379.286173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.286173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.286173 (E_RNA) where: Base-Base interactions energy: -255.989 where: short stacking energy: -119.595 Base-Backbone interact. energy: -0.056 local terms energy: -123.240861 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -40.485 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: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -331.592013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.592013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.592013 (E_RNA) where: Base-Base interactions energy: -224.525 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.897 local terms energy: -106.170703 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -328.815223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.815223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.815223 (E_RNA) where: Base-Base interactions energy: -214.147 where: short stacking energy: -71.964 Base-Backbone interact. energy: -0.650 local terms energy: -114.019016 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -311.893690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.893690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.893690 (E_RNA) where: Base-Base interactions energy: -208.781 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.936 local terms energy: -102.176670 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -296.656867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.656867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.656867 (E_RNA) where: Base-Base interactions energy: -193.549 where: short stacking energy: -92.805 Base-Backbone interact. energy: -0.063 local terms energy: -103.044970 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -24.965 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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -206.913705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.913705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.913705 (E_RNA) where: Base-Base interactions energy: -125.165 where: short stacking energy: -58.850 Base-Backbone interact. energy: -0.694 local terms energy: -81.054484 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -143.690167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.690167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.690167 (E_RNA) where: Base-Base interactions energy: -68.958 where: short stacking energy: -42.709 Base-Backbone interact. energy: 0.310 local terms energy: -75.042199 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -104.287066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.287066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.287066 (E_RNA) where: Base-Base interactions energy: -46.001 where: short stacking energy: -36.416 Base-Backbone interact. energy: -0.451 local terms energy: -57.835278 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -398.532350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.532350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.532350 (E_RNA) where: Base-Base interactions energy: -261.785 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.014 local terms energy: -136.732471 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -379.163907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.163907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.163907 (E_RNA) where: Base-Base interactions energy: -255.060 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.008 local terms energy: -124.096345 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -35.059 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: 254 Temperature: 1.000000 Total energy: -368.603354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.603354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.603354 (E_RNA) where: Base-Base interactions energy: -249.582 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.400 local terms energy: -118.621167 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -35.483 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: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -346.778032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.778032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.778032 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.053 local terms energy: -116.049259 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -32.806 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -331.726628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.726628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.726628 (E_RNA) where: Base-Base interactions energy: -230.899 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.386 local terms energy: -100.441911 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -23.485 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: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -301.006942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.006942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.006942 (E_RNA) where: Base-Base interactions energy: -212.214 where: short stacking energy: -85.022 Base-Backbone interact. energy: -0.150 local terms energy: -88.643484 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -217.428421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.428421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.428421 (E_RNA) where: Base-Base interactions energy: -130.317 where: short stacking energy: -71.786 Base-Backbone interact. energy: -0.296 local terms energy: -86.815452 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -264.249013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.249013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.249013 (E_RNA) where: Base-Base interactions energy: -167.621 where: short stacking energy: -65.975 Base-Backbone interact. energy: -1.235 local terms energy: -95.393413 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -115.923875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.923875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.923875 (E_RNA) where: Base-Base interactions energy: -50.608 where: short stacking energy: -42.583 Base-Backbone interact. energy: -0.317 local terms energy: -64.998598 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -104.039477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.039477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.039477 (E_RNA) where: Base-Base interactions energy: -35.569 where: short stacking energy: -22.496 Base-Backbone interact. energy: -1.205 local terms energy: -67.265131 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -13.152 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -380.454278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.454278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.454278 (E_RNA) where: Base-Base interactions energy: -250.677 where: short stacking energy: -106.959 Base-Backbone interact. energy: -0.034 local terms energy: -129.743061 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -31.445 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: 255 Temperature: 0.950000 Total energy: -387.825758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.825758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.825758 (E_RNA) where: Base-Base interactions energy: -261.378 where: short stacking energy: -119.502 Base-Backbone interact. energy: 0.343 local terms energy: -126.790797 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -382.439697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.439697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.439697 (E_RNA) where: Base-Base interactions energy: -261.787 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.279 local terms energy: -120.374067 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -36.416 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: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -332.673500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.673500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.673500 (E_RNA) where: Base-Base interactions energy: -226.699 where: short stacking energy: -102.853 Base-Backbone interact. energy: -0.805 local terms energy: -105.168791 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -341.565458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.565458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.565458 (E_RNA) where: Base-Base interactions energy: -234.280 where: short stacking energy: -96.650 Base-Backbone interact. energy: -0.327 local terms energy: -106.958940 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -28.424 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -290.496447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.496447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.496447 (E_RNA) where: Base-Base interactions energy: -199.844 where: short stacking energy: -70.328 Base-Backbone interact. energy: -0.430 local terms energy: -90.222148 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -237.089613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.089613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.089613 (E_RNA) where: Base-Base interactions energy: -149.976 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.523 local terms energy: -86.590811 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -247.159999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.159999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.159999 (E_RNA) where: Base-Base interactions energy: -164.663 where: short stacking energy: -67.364 Base-Backbone interact. energy: -0.302 local terms energy: -82.194910 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -5.083 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -114.129615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.129615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.129615 (E_RNA) where: Base-Base interactions energy: -35.746 where: short stacking energy: -33.081 Base-Backbone interact. energy: -1.092 local terms energy: -77.291438 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -106.246800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.246800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.246800 (E_RNA) where: Base-Base interactions energy: -34.207 where: short stacking energy: -33.448 Base-Backbone interact. energy: 0.990 local terms energy: -73.029710 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -383.463475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.463475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.463475 (E_RNA) where: Base-Base interactions energy: -255.639 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.168 local terms energy: -127.657307 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -395.490985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.490985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.490985 (E_RNA) where: Base-Base interactions energy: -266.672 where: short stacking energy: -118.537 Base-Backbone interact. energy: -0.004 local terms energy: -128.815526 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -379.530461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.530461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.530461 (E_RNA) where: Base-Base interactions energy: -255.611 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.093 local terms energy: -123.826247 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -335.138281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.138281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.138281 (E_RNA) where: Base-Base interactions energy: -235.716 where: short stacking energy: -93.090 Base-Backbone interact. energy: 1.220 local terms energy: -100.642072 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -338.834536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.834536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.834536 (E_RNA) where: Base-Base interactions energy: -236.573 where: short stacking energy: -94.857 Base-Backbone interact. energy: -0.405 local terms energy: -101.856279 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -289.705156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.705156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.705156 (E_RNA) where: Base-Base interactions energy: -201.096 where: short stacking energy: -82.122 Base-Backbone interact. energy: -0.380 local terms energy: -88.228741 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -14.753 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -233.901323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.901323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.901323 (E_RNA) where: Base-Base interactions energy: -148.381 where: short stacking energy: -64.550 Base-Backbone interact. energy: 0.119 local terms energy: -85.639556 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -14.920 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: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -226.685079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.685079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.685079 (E_RNA) where: Base-Base interactions energy: -140.614 where: short stacking energy: -67.732 Base-Backbone interact. energy: 0.583 local terms energy: -86.653882 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -115.785621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.785621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.785621 (E_RNA) where: Base-Base interactions energy: -41.240 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.341 local terms energy: -74.204966 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -108.778218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.778218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.778218 (E_RNA) where: Base-Base interactions energy: -52.694 where: short stacking energy: -35.318 Base-Backbone interact. energy: -0.432 local terms energy: -55.653016 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -2.471 tors. eta vs tors. theta energy: 2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -398.902693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.902693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.902693 (E_RNA) where: Base-Base interactions energy: -273.024 where: short stacking energy: -127.151 Base-Backbone interact. energy: -1.066 local terms energy: -124.812623 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -38.083 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -381.686252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.686252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.686252 (E_RNA) where: Base-Base interactions energy: -256.741 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.025 local terms energy: -124.919701 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -383.122101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.122101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.122101 (E_RNA) where: Base-Base interactions energy: -255.230 where: short stacking energy: -114.710 Base-Backbone interact. energy: -0.026 local terms energy: -127.865834 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -335.158229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.158229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.158229 (E_RNA) where: Base-Base interactions energy: -233.031 where: short stacking energy: -90.316 Base-Backbone interact. energy: -0.572 local terms energy: -101.555699 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -319.179397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.179397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.179397 (E_RNA) where: Base-Base interactions energy: -214.596 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.094 local terms energy: -104.488463 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -286.617038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.617038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.617038 (E_RNA) where: Base-Base interactions energy: -192.152 where: short stacking energy: -75.625 Base-Backbone interact. energy: 0.313 local terms energy: -94.778216 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -234.890294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.890294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.890294 (E_RNA) where: Base-Base interactions energy: -145.957 where: short stacking energy: -65.067 Base-Backbone interact. energy: -0.530 local terms energy: -88.403324 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -11.539 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: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -254.744192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.744192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.744192 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -73.564 Base-Backbone interact. energy: -0.504 local terms energy: -97.270922 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -212.721392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.721392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.721392 (E_RNA) where: Base-Base interactions energy: -144.367 where: short stacking energy: -51.372 Base-Backbone interact. energy: -1.449 local terms energy: -66.904526 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -114.784817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.784817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.784817 (E_RNA) where: Base-Base interactions energy: -41.481 where: short stacking energy: -35.924 Base-Backbone interact. energy: -0.290 local terms energy: -73.014162 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: 2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -397.323618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.323618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.323618 (E_RNA) where: Base-Base interactions energy: -270.576 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.007 local terms energy: -126.740517 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -385.191940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.191940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.191940 (E_RNA) where: Base-Base interactions energy: -258.551 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.056 local terms energy: -126.585165 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -371.344452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.344452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.344452 (E_RNA) where: Base-Base interactions energy: -258.869 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.062 local terms energy: -112.413031 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -342.732947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.732947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.732947 (E_RNA) where: Base-Base interactions energy: -238.872 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.170 local terms energy: -103.691659 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -27.262 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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -313.561630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.561630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.561630 (E_RNA) where: Base-Base interactions energy: -204.044 where: short stacking energy: -99.743 Base-Backbone interact. energy: -0.359 local terms energy: -109.159466 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -278.125817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.125817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.125817 (E_RNA) where: Base-Base interactions energy: -190.320 where: short stacking energy: -71.795 Base-Backbone interact. energy: -0.183 local terms energy: -87.623501 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -7.107 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -271.498979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.498979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.498979 (E_RNA) where: Base-Base interactions energy: -181.170 where: short stacking energy: -77.445 Base-Backbone interact. energy: -0.230 local terms energy: -90.099406 where: bonds (distance) C4'-P energy: -8.002 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -221.075002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.075002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.075002 (E_RNA) where: Base-Base interactions energy: -133.713 where: short stacking energy: -54.589 Base-Backbone interact. energy: -1.316 local terms energy: -86.046436 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -200.853630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.853630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.853630 (E_RNA) where: Base-Base interactions energy: -118.563 where: short stacking energy: -63.055 Base-Backbone interact. energy: -0.799 local terms energy: -81.491753 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -105.298654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.298654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.298654 (E_RNA) where: Base-Base interactions energy: -38.435 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.113 local terms energy: -66.750293 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -399.415622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.415622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.415622 (E_RNA) where: Base-Base interactions energy: -269.916 where: short stacking energy: -129.443 Base-Backbone interact. energy: -0.051 local terms energy: -129.448708 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -381.127973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.127973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.127973 (E_RNA) where: Base-Base interactions energy: -257.093 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.007 local terms energy: -124.028127 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -378.185550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.185550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.185550 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -109.130 Base-Backbone interact. energy: -0.033 local terms energy: -124.218313 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -339.541409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.541409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.541409 (E_RNA) where: Base-Base interactions energy: -228.159 where: short stacking energy: -86.738 Base-Backbone interact. energy: -0.094 local terms energy: -111.288339 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -334.672494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.672494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.672494 (E_RNA) where: Base-Base interactions energy: -230.900 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.143 local terms energy: -103.629987 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -254.296330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.296330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.296330 (E_RNA) where: Base-Base interactions energy: -160.895 where: short stacking energy: -79.853 Base-Backbone interact. energy: -0.173 local terms energy: -93.228557 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -269.520239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.520239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.520239 (E_RNA) where: Base-Base interactions energy: -176.983 where: short stacking energy: -70.542 Base-Backbone interact. energy: -0.704 local terms energy: -91.833108 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -214.631133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.631133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.631133 (E_RNA) where: Base-Base interactions energy: -134.897 where: short stacking energy: -67.598 Base-Backbone interact. energy: -0.060 local terms energy: -79.673715 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -6.453 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -227.158281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.158281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.158281 (E_RNA) where: Base-Base interactions energy: -136.482 where: short stacking energy: -55.606 Base-Backbone interact. energy: -0.163 local terms energy: -90.513888 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -110.080743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080743 (E_RNA) where: Base-Base interactions energy: -41.871 where: short stacking energy: -27.247 Base-Backbone interact. energy: 0.787 local terms energy: -68.997186 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -398.181335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.181335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.181335 (E_RNA) where: Base-Base interactions energy: -270.355 where: short stacking energy: -123.637 Base-Backbone interact. energy: -0.004 local terms energy: -127.822412 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -38.734 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: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -384.651068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.651068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.651068 (E_RNA) where: Base-Base interactions energy: -257.729 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.072 local terms energy: -126.849684 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -370.503353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.503353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.503353 (E_RNA) where: Base-Base interactions energy: -252.548 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.025 local terms energy: -117.930364 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -31.469 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -355.539989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.539989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.539989 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -97.535 Base-Backbone interact. energy: 0.155 local terms energy: -113.976742 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -339.142651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.142651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.142651 (E_RNA) where: Base-Base interactions energy: -232.064 where: short stacking energy: -97.796 Base-Backbone interact. energy: -0.010 local terms energy: -107.068656 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -285.298781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.298781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.298781 (E_RNA) where: Base-Base interactions energy: -188.557 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.691 local terms energy: -96.050993 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -17.101 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -279.705460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.705460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.705460 (E_RNA) where: Base-Base interactions energy: -191.161 where: short stacking energy: -77.003 Base-Backbone interact. energy: -0.021 local terms energy: -88.522843 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -205.682886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.682886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.682886 (E_RNA) where: Base-Base interactions energy: -119.368 where: short stacking energy: -59.688 Base-Backbone interact. energy: -2.630 local terms energy: -83.685153 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -12.260 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -230.718978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.718978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.718978 (E_RNA) where: Base-Base interactions energy: -138.222 where: short stacking energy: -56.718 Base-Backbone interact. energy: -0.496 local terms energy: -92.000746 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -116.986302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.986302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.986302 (E_RNA) where: Base-Base interactions energy: -59.836 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.901 local terms energy: -56.249623 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: 5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -396.258703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.258703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.258703 (E_RNA) where: Base-Base interactions energy: -270.749 where: short stacking energy: -121.123 Base-Backbone interact. energy: -1.956 local terms energy: -123.554105 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -387.951684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.951684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.951684 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.045 local terms energy: -123.910407 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -379.058295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.058295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.058295 (E_RNA) where: Base-Base interactions energy: -251.090 where: short stacking energy: -114.999 Base-Backbone interact. energy: -0.006 local terms energy: -127.961799 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -36.794 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: 261 Temperature: 1.050000 Total energy: -339.260654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.260654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.260654 (E_RNA) where: Base-Base interactions energy: -224.858 where: short stacking energy: -98.718 Base-Backbone interact. energy: -0.174 local terms energy: -114.228181 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -335.808997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.808997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.808997 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -96.402 Base-Backbone interact. energy: 0.682 local terms energy: -94.423222 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -304.690796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.690796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.690796 (E_RNA) where: Base-Base interactions energy: -204.530 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.073 local terms energy: -100.087955 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -267.076671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.076671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.076671 (E_RNA) where: Base-Base interactions energy: -172.427 where: short stacking energy: -72.343 Base-Backbone interact. energy: -0.570 local terms energy: -94.078730 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -245.323602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.323602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.323602 (E_RNA) where: Base-Base interactions energy: -161.143 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.751 local terms energy: -83.429661 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -205.079354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.079354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.079354 (E_RNA) where: Base-Base interactions energy: -114.848 where: short stacking energy: -53.353 Base-Backbone interact. energy: -0.833 local terms energy: -89.398630 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -10.573 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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -104.214777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.214777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.214777 (E_RNA) where: Base-Base interactions energy: -41.425 where: short stacking energy: -33.077 Base-Backbone interact. energy: -0.893 local terms energy: -61.896573 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -4.865 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: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -390.014041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.014041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.014041 (E_RNA) where: Base-Base interactions energy: -261.214 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.365 local terms energy: -128.434950 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -377.142961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.142961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.142961 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.032 local terms energy: -117.922331 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -382.898974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.898974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.898974 (E_RNA) where: Base-Base interactions energy: -256.794 where: short stacking energy: -115.161 Base-Backbone interact. energy: -0.015 local terms energy: -126.090407 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -37.190 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: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -334.243737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.243737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.243737 (E_RNA) where: Base-Base interactions energy: -221.359 where: short stacking energy: -91.099 Base-Backbone interact. energy: 0.072 local terms energy: -112.956468 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -313.470776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.470776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.470776 (E_RNA) where: Base-Base interactions energy: -206.340 where: short stacking energy: -84.557 Base-Backbone interact. energy: -1.084 local terms energy: -106.047109 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -23.481 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: 262 Temperature: 1.150000 Total energy: -319.712638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.712638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.712638 (E_RNA) where: Base-Base interactions energy: -208.902 where: short stacking energy: -82.158 Base-Backbone interact. energy: -0.089 local terms energy: -110.721263 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -28.247 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -241.288057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.288057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.288057 (E_RNA) where: Base-Base interactions energy: -153.548 where: short stacking energy: -65.201 Base-Backbone interact. energy: -0.273 local terms energy: -87.467143 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -9.608 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: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -227.098651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.098651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.098651 (E_RNA) where: Base-Base interactions energy: -135.805 where: short stacking energy: -61.012 Base-Backbone interact. energy: -0.562 local terms energy: -90.731749 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -15.055 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -208.399019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.399019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.399019 (E_RNA) where: Base-Base interactions energy: -127.248 where: short stacking energy: -52.875 Base-Backbone interact. energy: -0.211 local terms energy: -80.940427 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -118.783406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.783406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.783406 (E_RNA) where: Base-Base interactions energy: -55.179 where: short stacking energy: -40.222 Base-Backbone interact. energy: -0.687 local terms energy: -62.916815 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -399.568364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.568364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.568364 (E_RNA) where: Base-Base interactions energy: -266.448 where: short stacking energy: -122.696 Base-Backbone interact. energy: -0.035 local terms energy: -133.086011 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -376.050954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.050954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.050954 (E_RNA) where: Base-Base interactions energy: -250.987 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.470 local terms energy: -124.594788 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -33.349 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -374.227563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.227563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227563 (E_RNA) where: Base-Base interactions energy: -258.020 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.036 local terms energy: -116.172330 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -348.211941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.211941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.211941 (E_RNA) where: Base-Base interactions energy: -233.489 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.020 local terms energy: -114.703284 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -28.828 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -334.116821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.116821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.116821 (E_RNA) where: Base-Base interactions energy: -217.477 where: short stacking energy: -96.415 Base-Backbone interact. energy: -0.024 local terms energy: -116.616153 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -319.287926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.287926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.287926 (E_RNA) where: Base-Base interactions energy: -215.847 where: short stacking energy: -87.360 Base-Backbone interact. energy: -0.400 local terms energy: -103.040983 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -238.842253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.842253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.842253 (E_RNA) where: Base-Base interactions energy: -157.066 where: short stacking energy: -68.882 Base-Backbone interact. energy: 0.739 local terms energy: -82.516178 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -13.283 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -205.705840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.705840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.705840 (E_RNA) where: Base-Base interactions energy: -117.579 where: short stacking energy: -56.361 Base-Backbone interact. energy: -0.137 local terms energy: -87.989360 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -10.317 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: 263 Temperature: 1.300000 Total energy: -216.734004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.734004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.734004 (E_RNA) where: Base-Base interactions energy: -135.623 where: short stacking energy: -67.636 Base-Backbone interact. energy: -0.304 local terms energy: -80.807239 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -104.662086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.662086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.662086 (E_RNA) where: Base-Base interactions energy: -44.854 where: short stacking energy: -44.854 Base-Backbone interact. energy: -0.270 local terms energy: -59.537599 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -391.532897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.532897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.532897 (E_RNA) where: Base-Base interactions energy: -260.332 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.008 local terms energy: -131.192894 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -37.253 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -380.106631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.106631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.106631 (E_RNA) where: Base-Base interactions energy: -259.756 where: short stacking energy: -125.771 Base-Backbone interact. energy: -0.333 local terms energy: -120.017633 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -34.975 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: 264 Temperature: 1.000000 Total energy: -384.372390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.372390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.372390 (E_RNA) where: Base-Base interactions energy: -261.596 where: short stacking energy: -110.627 Base-Backbone interact. energy: 0.021 local terms energy: -122.796884 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -34.179 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -344.711962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.711962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.711962 (E_RNA) where: Base-Base interactions energy: -234.896 where: short stacking energy: -99.817 Base-Backbone interact. energy: -0.013 local terms energy: -109.802773 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -317.666683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.666683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.666683 (E_RNA) where: Base-Base interactions energy: -209.608 where: short stacking energy: -90.374 Base-Backbone interact. energy: -0.191 local terms energy: -107.867872 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -316.820287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.820287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.820287 (E_RNA) where: Base-Base interactions energy: -224.864 where: short stacking energy: -88.016 Base-Backbone interact. energy: 1.072 local terms energy: -93.028800 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -242.638404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.638404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.638404 (E_RNA) where: Base-Base interactions energy: -162.976 where: short stacking energy: -67.921 Base-Backbone interact. energy: -0.336 local terms energy: -79.326908 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -17.017 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -206.815574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.815574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.815574 (E_RNA) where: Base-Base interactions energy: -125.411 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.122 local terms energy: -81.282490 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -10.476 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: 264 Temperature: 1.300000 Total energy: -224.998011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.998011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.998011 (E_RNA) where: Base-Base interactions energy: -137.803 where: short stacking energy: -74.738 Base-Backbone interact. energy: -0.893 local terms energy: -86.302152 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -15.469 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: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -115.187747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.187747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.187747 (E_RNA) where: Base-Base interactions energy: -47.759 where: short stacking energy: -29.361 Base-Backbone interact. energy: -0.539 local terms energy: -66.889203 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -389.416370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.416370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.416370 (E_RNA) where: Base-Base interactions energy: -261.956 where: short stacking energy: -112.885 Base-Backbone interact. energy: -0.785 local terms energy: -126.675732 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -386.698281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.698281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.698281 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -120.668 Base-Backbone interact. energy: -0.672 local terms energy: -125.511410 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -369.672332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.672332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.672332 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.729 local terms energy: -116.472396 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -326.125738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.125738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.125738 (E_RNA) where: Base-Base interactions energy: -223.895 where: short stacking energy: -85.000 Base-Backbone interact. energy: -0.461 local terms energy: -101.770351 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -21.838 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -321.981623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.981623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.981623 (E_RNA) where: Base-Base interactions energy: -209.549 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.809 local terms energy: -111.623828 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -329.171843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.171843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.171843 (E_RNA) where: Base-Base interactions energy: -223.655 where: short stacking energy: -88.305 Base-Backbone interact. energy: -0.013 local terms energy: -105.504536 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -244.362580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.362580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.362580 (E_RNA) where: Base-Base interactions energy: -148.847 where: short stacking energy: -68.000 Base-Backbone interact. energy: -0.170 local terms energy: -95.345653 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -242.623207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.623207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.623207 (E_RNA) where: Base-Base interactions energy: -153.507 where: short stacking energy: -74.283 Base-Backbone interact. energy: -0.314 local terms energy: -88.802597 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -217.971577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.971577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.971577 (E_RNA) where: Base-Base interactions energy: -130.043 where: short stacking energy: -59.145 Base-Backbone interact. energy: -0.326 local terms energy: -87.602210 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -110.782476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.782476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.782476 (E_RNA) where: Base-Base interactions energy: -57.541 where: short stacking energy: -44.854 Base-Backbone interact. energy: -0.063 local terms energy: -53.178884 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -396.174177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.174177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.174177 (E_RNA) where: Base-Base interactions energy: -275.499 where: short stacking energy: -124.589 Base-Backbone interact. energy: -0.305 local terms energy: -120.370196 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -393.748952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.748952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.748952 (E_RNA) where: Base-Base interactions energy: -261.688 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.088 local terms energy: -131.972676 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -39.237 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -377.906710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.906710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.906710 (E_RNA) where: Base-Base interactions energy: -251.576 where: short stacking energy: -114.918 Base-Backbone interact. energy: -0.003 local terms energy: -126.327783 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -334.208076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.208076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.208076 (E_RNA) where: Base-Base interactions energy: -223.112 where: short stacking energy: -90.864 Base-Backbone interact. energy: -0.645 local terms energy: -110.451328 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -331.494049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.494049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.494049 (E_RNA) where: Base-Base interactions energy: -219.883 where: short stacking energy: -94.994 Base-Backbone interact. energy: 0.776 local terms energy: -112.386805 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -314.105178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.105178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.105178 (E_RNA) where: Base-Base interactions energy: -209.506 where: short stacking energy: -82.301 Base-Backbone interact. energy: -0.121 local terms energy: -104.477696 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -23.254 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: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -224.305378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.305378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.305378 (E_RNA) where: Base-Base interactions energy: -127.263 where: short stacking energy: -64.388 Base-Backbone interact. energy: -0.278 local terms energy: -96.763826 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -17.366 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: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -218.487975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.487975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.487975 (E_RNA) where: Base-Base interactions energy: -143.565 where: short stacking energy: -60.557 Base-Backbone interact. energy: 2.385 local terms energy: -77.307748 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -7.339 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -250.399041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.399041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.399041 (E_RNA) where: Base-Base interactions energy: -161.123 where: short stacking energy: -76.419 Base-Backbone interact. energy: -0.280 local terms energy: -88.995868 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -106.736436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.736436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.736436 (E_RNA) where: Base-Base interactions energy: -37.331 where: short stacking energy: -29.200 Base-Backbone interact. energy: -0.266 local terms energy: -69.139615 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -397.275615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.275615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.275615 (E_RNA) where: Base-Base interactions energy: -267.663 where: short stacking energy: -120.323 Base-Backbone interact. energy: -0.042 local terms energy: -129.570627 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -380.804153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.804153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.804153 (E_RNA) where: Base-Base interactions energy: -258.081 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.693 local terms energy: -122.029989 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -38.097 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: 267 Temperature: 1.000000 Total energy: -379.016490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.016490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.016490 (E_RNA) where: Base-Base interactions energy: -257.931 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.007 local terms energy: -121.078396 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -330.210121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.210121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.210121 (E_RNA) where: Base-Base interactions energy: -224.997 where: short stacking energy: -91.808 Base-Backbone interact. energy: -0.510 local terms energy: -104.702832 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -339.867435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.867435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.867435 (E_RNA) where: Base-Base interactions energy: -226.061 where: short stacking energy: -93.046 Base-Backbone interact. energy: -0.102 local terms energy: -113.705036 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -306.738341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.738341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.738341 (E_RNA) where: Base-Base interactions energy: -212.485 where: short stacking energy: -82.796 Base-Backbone interact. energy: -0.676 local terms energy: -93.576484 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -233.047174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.047174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.047174 (E_RNA) where: Base-Base interactions energy: -139.352 where: short stacking energy: -63.238 Base-Backbone interact. energy: -0.362 local terms energy: -93.333696 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -14.799 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -260.446397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.446397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.446397 (E_RNA) where: Base-Base interactions energy: -156.433 where: short stacking energy: -73.549 Base-Backbone interact. energy: -0.704 local terms energy: -103.310223 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -19.359 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: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -181.077047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.077047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.077047 (E_RNA) where: Base-Base interactions energy: -105.375 where: short stacking energy: -56.764 Base-Backbone interact. energy: -0.951 local terms energy: -74.751738 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -11.821 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -117.097355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.097355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.097355 (E_RNA) where: Base-Base interactions energy: -45.230 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.578 local terms energy: -71.288550 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -365.231534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.231534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.231534 (E_RNA) where: Base-Base interactions energy: -250.358 where: short stacking energy: -105.554 Base-Backbone interact. energy: -0.019 local terms energy: -114.854457 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -393.753350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.753350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.753350 (E_RNA) where: Base-Base interactions energy: -261.379 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.370 local terms energy: -132.004260 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -38.534 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: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -346.090962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.090962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.090962 (E_RNA) where: Base-Base interactions energy: -238.971 where: short stacking energy: -89.882 Base-Backbone interact. energy: -0.356 local terms energy: -106.763557 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -26.067 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: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -369.236880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.236880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.236880 (E_RNA) where: Base-Base interactions energy: -246.959 where: short stacking energy: -107.634 Base-Backbone interact. energy: -0.071 local terms energy: -122.206777 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -330.339555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.339555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.339555 (E_RNA) where: Base-Base interactions energy: -223.878 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.310 local terms energy: -106.151948 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -327.005645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.005645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.005645 (E_RNA) where: Base-Base interactions energy: -214.998 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.207 local terms energy: -111.800652 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -257.680706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.680706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.680706 (E_RNA) where: Base-Base interactions energy: -166.846 where: short stacking energy: -71.069 Base-Backbone interact. energy: -0.356 local terms energy: -90.478425 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -13.899 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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -227.383999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.383999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.383999 (E_RNA) where: Base-Base interactions energy: -142.551 where: short stacking energy: -63.064 Base-Backbone interact. energy: -0.218 local terms energy: -84.614813 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -194.301840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.301840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.301840 (E_RNA) where: Base-Base interactions energy: -119.263 where: short stacking energy: -56.860 Base-Backbone interact. energy: 0.775 local terms energy: -75.814145 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -142.809900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.809900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.809900 (E_RNA) where: Base-Base interactions energy: -67.240 where: short stacking energy: -37.354 Base-Backbone interact. energy: -0.119 local terms energy: -75.450572 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -381.555922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.555922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.555922 (E_RNA) where: Base-Base interactions energy: -258.761 where: short stacking energy: -112.107 Base-Backbone interact. energy: 0.098 local terms energy: -122.892976 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -385.109238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.109238 (E_RNA) where: Base-Base interactions energy: -262.081 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.060 local terms energy: -122.968233 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -38.710 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -350.907887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.907887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.907887 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -106.344 Base-Backbone interact. energy: -0.548 local terms energy: -108.095779 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -328.521254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.521254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.521254 (E_RNA) where: Base-Base interactions energy: -219.235 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.013 local terms energy: -109.273509 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -30.639 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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -356.249728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.249728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.249728 (E_RNA) where: Base-Base interactions energy: -245.025 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.388 local terms energy: -110.836476 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -329.505191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.505191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.505191 (E_RNA) where: Base-Base interactions energy: -227.921 where: short stacking energy: -93.375 Base-Backbone interact. energy: 0.352 local terms energy: -101.936384 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -25.236 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -278.843233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.843233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.843233 (E_RNA) where: Base-Base interactions energy: -174.404 where: short stacking energy: -80.208 Base-Backbone interact. energy: -0.110 local terms energy: -104.329608 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -23.243 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -191.340639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.340639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.340639 (E_RNA) where: Base-Base interactions energy: -109.362 where: short stacking energy: -60.402 Base-Backbone interact. energy: 2.328 local terms energy: -84.306672 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -8.876 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: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -210.528349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.528349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.528349 (E_RNA) where: Base-Base interactions energy: -118.812 where: short stacking energy: -52.974 Base-Backbone interact. energy: -0.201 local terms energy: -91.516009 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -105.520111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.520111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.520111 (E_RNA) where: Base-Base interactions energy: -25.545 where: short stacking energy: -24.754 Base-Backbone interact. energy: -1.382 local terms energy: -78.593153 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -1.207 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -389.784307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.784307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.784307 (E_RNA) where: Base-Base interactions energy: -267.441 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.060 local terms energy: -122.282886 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -392.726041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.726041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.726041 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.792 local terms energy: -127.447129 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -39.642 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -328.565092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.565092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.565092 (E_RNA) where: Base-Base interactions energy: -214.341 where: short stacking energy: -82.323 Base-Backbone interact. energy: -0.360 local terms energy: -113.864461 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -26.371 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -338.948614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.948614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.948614 (E_RNA) where: Base-Base interactions energy: -237.758 where: short stacking energy: -99.133 Base-Backbone interact. energy: 1.259 local terms energy: -102.449596 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -28.885 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -325.407394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.407394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.407394 (E_RNA) where: Base-Base interactions energy: -229.265 where: short stacking energy: -83.583 Base-Backbone interact. energy: -0.067 local terms energy: -96.075323 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -358.396421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.396421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.396421 (E_RNA) where: Base-Base interactions energy: -243.386 where: short stacking energy: -108.627 Base-Backbone interact. energy: -0.129 local terms energy: -114.881829 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -269.827303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.827303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.827303 (E_RNA) where: Base-Base interactions energy: -173.102 where: short stacking energy: -90.081 Base-Backbone interact. energy: -0.332 local terms energy: -96.392849 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -20.765 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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -170.691215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.691215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.691215 (E_RNA) where: Base-Base interactions energy: -96.598 where: short stacking energy: -50.905 Base-Backbone interact. energy: -0.264 local terms energy: -73.829069 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -216.619330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.619330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.619330 (E_RNA) where: Base-Base interactions energy: -139.500 where: short stacking energy: -62.214 Base-Backbone interact. energy: 0.244 local terms energy: -77.363847 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -14.091 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: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -103.012083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.012083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.012083 (E_RNA) where: Base-Base interactions energy: -29.396 where: short stacking energy: -23.788 Base-Backbone interact. energy: -0.511 local terms energy: -73.105120 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -396.461409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.461409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.461409 (E_RNA) where: Base-Base interactions energy: -269.144 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.615 local terms energy: -126.702570 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -387.883015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.883015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.883015 (E_RNA) where: Base-Base interactions energy: -259.367 where: short stacking energy: -123.542 Base-Backbone interact. energy: 0.436 local terms energy: -128.951628 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -326.734580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.734580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.734580 (E_RNA) where: Base-Base interactions energy: -218.942 where: short stacking energy: -93.476 Base-Backbone interact. energy: -0.042 local terms energy: -107.751145 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -347.168097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.168097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.168097 (E_RNA) where: Base-Base interactions energy: -233.973 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.024 local terms energy: -113.170647 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -327.245949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245949 (E_RNA) where: Base-Base interactions energy: -222.537 where: short stacking energy: -89.817 Base-Backbone interact. energy: 0.893 local terms energy: -105.602153 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -362.235167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.235167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.235167 (E_RNA) where: Base-Base interactions energy: -241.255 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.015 local terms energy: -120.965463 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -249.422495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.422495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.422495 (E_RNA) where: Base-Base interactions energy: -160.560 where: short stacking energy: -73.745 Base-Backbone interact. energy: -0.163 local terms energy: -88.699491 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -14.107 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: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -214.158936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.158936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.158936 (E_RNA) where: Base-Base interactions energy: -135.797 where: short stacking energy: -52.211 Base-Backbone interact. energy: -0.886 local terms energy: -77.476188 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -12.760 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: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -178.285432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.285432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.285432 (E_RNA) where: Base-Base interactions energy: -105.168 where: short stacking energy: -53.750 Base-Backbone interact. energy: 2.087 local terms energy: -75.204641 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -111.878346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.878346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.878346 (E_RNA) where: Base-Base interactions energy: -43.386 where: short stacking energy: -37.433 Base-Backbone interact. energy: -0.294 local terms energy: -68.197611 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -5.610 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -393.474190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.474190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.474190 (E_RNA) where: Base-Base interactions energy: -266.804 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.057 local terms energy: -126.612580 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -385.080330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.080330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.080330 (E_RNA) where: Base-Base interactions energy: -263.447 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.241 local terms energy: -121.393204 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -38.846 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: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -325.106496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.106496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.106496 (E_RNA) where: Base-Base interactions energy: -221.779 where: short stacking energy: -90.208 Base-Backbone interact. energy: -1.057 local terms energy: -102.269613 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.111 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: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -334.643198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.643198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.643198 (E_RNA) where: Base-Base interactions energy: -224.849 where: short stacking energy: -100.007 Base-Backbone interact. energy: -0.097 local terms energy: -109.696839 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -359.263298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.263298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.263298 (E_RNA) where: Base-Base interactions energy: -239.585 where: short stacking energy: -106.369 Base-Backbone interact. energy: -0.307 local terms energy: -119.371895 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -326.558865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.558865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.558865 (E_RNA) where: Base-Base interactions energy: -216.459 where: short stacking energy: -102.063 Base-Backbone interact. energy: 1.127 local terms energy: -111.226716 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -295.311076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.311076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.311076 (E_RNA) where: Base-Base interactions energy: -190.895 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.058 local terms energy: -104.357529 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -219.506606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.506606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.506606 (E_RNA) where: Base-Base interactions energy: -136.706 where: short stacking energy: -63.341 Base-Backbone interact. energy: -0.152 local terms energy: -82.648478 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -197.008545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.008545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.008545 (E_RNA) where: Base-Base interactions energy: -109.769 where: short stacking energy: -41.100 Base-Backbone interact. energy: -1.683 local terms energy: -85.556871 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -116.187718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.187718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.187718 (E_RNA) where: Base-Base interactions energy: -51.309 where: short stacking energy: -24.050 Base-Backbone interact. energy: -0.600 local terms energy: -64.278097 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: 3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -399.017298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.017298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.017298 (E_RNA) where: Base-Base interactions energy: -262.605 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.044 local terms energy: -136.368892 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -37.960 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: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -383.939586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.939586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.939586 (E_RNA) where: Base-Base interactions energy: -261.172 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.105 local terms energy: -122.662504 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -341.759465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.759465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.759465 (E_RNA) where: Base-Base interactions energy: -236.022 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.616 local terms energy: -105.121295 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -27.438 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -369.738076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.738076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738076 (E_RNA) where: Base-Base interactions energy: -249.652 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.166 local terms energy: -119.920277 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -34.803 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: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -325.586854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.586854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.586854 (E_RNA) where: Base-Base interactions energy: -228.607 where: short stacking energy: -89.223 Base-Backbone interact. energy: 0.883 local terms energy: -97.862311 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -316.864761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.864761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.864761 (E_RNA) where: Base-Base interactions energy: -221.457 where: short stacking energy: -92.534 Base-Backbone interact. energy: -0.585 local terms energy: -94.822806 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -26.582 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -312.229266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.229266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.229266 (E_RNA) where: Base-Base interactions energy: -212.272 where: short stacking energy: -86.902 Base-Backbone interact. energy: 0.814 local terms energy: -100.771523 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -227.114316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.114316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.114316 (E_RNA) where: Base-Base interactions energy: -145.526 where: short stacking energy: -62.931 Base-Backbone interact. energy: 0.312 local terms energy: -81.900538 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -184.640691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.640691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.640691 (E_RNA) where: Base-Base interactions energy: -113.787 where: short stacking energy: -57.330 Base-Backbone interact. energy: -0.361 local terms energy: -70.492771 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -12.821 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -110.903438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.903438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.903438 (E_RNA) where: Base-Base interactions energy: -42.137 where: short stacking energy: -40.895 Base-Backbone interact. energy: -1.052 local terms energy: -67.714959 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -393.406354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.406354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.406354 (E_RNA) where: Base-Base interactions energy: -262.376 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.012 local terms energy: -131.018436 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -377.045302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.045302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.045302 (E_RNA) where: Base-Base interactions energy: -258.518 where: short stacking energy: -120.013 Base-Backbone interact. energy: -0.145 local terms energy: -118.382008 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -377.324436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.324436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.324436 (E_RNA) where: Base-Base interactions energy: -255.465 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.084 local terms energy: -121.775583 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -319.721571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.721571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.721571 (E_RNA) where: Base-Base interactions energy: -212.094 where: short stacking energy: -93.259 Base-Backbone interact. energy: -1.014 local terms energy: -106.613413 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -341.889538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.889538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.889538 (E_RNA) where: Base-Base interactions energy: -233.775 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.276 local terms energy: -107.838669 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -315.899415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.899415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.899415 (E_RNA) where: Base-Base interactions energy: -214.536 where: short stacking energy: -97.138 Base-Backbone interact. energy: 0.051 local terms energy: -101.414027 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -28.767 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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -312.677797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.677797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.677797 (E_RNA) where: Base-Base interactions energy: -214.573 where: short stacking energy: -91.459 Base-Backbone interact. energy: -0.191 local terms energy: -97.913105 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -234.060175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.060175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.060175 (E_RNA) where: Base-Base interactions energy: -150.885 where: short stacking energy: -58.605 Base-Backbone interact. energy: 0.056 local terms energy: -83.231135 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -208.185497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.185497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.185497 (E_RNA) where: Base-Base interactions energy: -130.232 where: short stacking energy: -53.790 Base-Backbone interact. energy: -0.281 local terms energy: -77.672386 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -103.223984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.223984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.223984 (E_RNA) where: Base-Base interactions energy: -30.082 where: short stacking energy: -16.524 Base-Backbone interact. energy: -1.470 local terms energy: -71.671915 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: 3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -391.085465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.085465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.085465 (E_RNA) where: Base-Base interactions energy: -261.475 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.888 local terms energy: -128.722297 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -36.968 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: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -385.868315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.868315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.868315 (E_RNA) where: Base-Base interactions energy: -266.983 where: short stacking energy: -115.822 Base-Backbone interact. energy: -0.016 local terms energy: -118.869290 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.244 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: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -367.341632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.341632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.341632 (E_RNA) where: Base-Base interactions energy: -260.728 where: short stacking energy: -111.300 Base-Backbone interact. energy: -0.033 local terms energy: -106.580628 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -329.120285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.120285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.120285 (E_RNA) where: Base-Base interactions energy: -228.836 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.285 local terms energy: -99.999216 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -315.726194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.726194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.726194 (E_RNA) where: Base-Base interactions energy: -214.614 where: short stacking energy: -92.951 Base-Backbone interact. energy: -0.871 local terms energy: -100.240935 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -316.954216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.954216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.954216 (E_RNA) where: Base-Base interactions energy: -208.128 where: short stacking energy: -88.565 Base-Backbone interact. energy: -0.149 local terms energy: -108.677033 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -28.074 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -346.553017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.553017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.553017 (E_RNA) where: Base-Base interactions energy: -237.994 where: short stacking energy: -110.109 Base-Backbone interact. energy: -0.743 local terms energy: -107.815964 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -199.197164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.197164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.197164 (E_RNA) where: Base-Base interactions energy: -119.541 where: short stacking energy: -57.060 Base-Backbone interact. energy: -0.147 local terms energy: -79.509609 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -179.979111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.979111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.979111 (E_RNA) where: Base-Base interactions energy: -94.881 where: short stacking energy: -49.463 Base-Backbone interact. energy: -0.268 local terms energy: -84.829805 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -110.189999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.189999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.189999 (E_RNA) where: Base-Base interactions energy: -38.589 where: short stacking energy: -32.057 Base-Backbone interact. energy: -1.650 local terms energy: -69.951084 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -9.248 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: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -396.851378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.851378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.851378 (E_RNA) where: Base-Base interactions energy: -277.468 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.005 local terms energy: -119.378987 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -35.059 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -392.143171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.143171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.143171 (E_RNA) where: Base-Base interactions energy: -264.374 where: short stacking energy: -124.550 Base-Backbone interact. energy: -1.392 local terms energy: -126.377406 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -343.719838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.719838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.719838 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -90.355 Base-Backbone interact. energy: -0.105 local terms energy: -109.317309 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -24.604 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -377.374553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.374553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.374553 (E_RNA) where: Base-Base interactions energy: -263.682 where: short stacking energy: -114.483 Base-Backbone interact. energy: -1.734 local terms energy: -111.958774 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -342.839056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.839056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.839056 (E_RNA) where: Base-Base interactions energy: -241.114 where: short stacking energy: -100.407 Base-Backbone interact. energy: -0.027 local terms energy: -101.697993 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -26.871 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -331.437892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.437892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.437892 (E_RNA) where: Base-Base interactions energy: -221.306 where: short stacking energy: -99.329 Base-Backbone interact. energy: 0.451 local terms energy: -110.582958 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -345.625049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.625049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.625049 (E_RNA) where: Base-Base interactions energy: -226.946 where: short stacking energy: -104.368 Base-Backbone interact. energy: -0.002 local terms energy: -118.677363 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -207.869497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.869497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.869497 (E_RNA) where: Base-Base interactions energy: -135.615 where: short stacking energy: -59.603 Base-Backbone interact. energy: -1.052 local terms energy: -71.202722 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -169.620318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.620318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.620318 (E_RNA) where: Base-Base interactions energy: -102.997 where: short stacking energy: -47.263 Base-Backbone interact. energy: -0.720 local terms energy: -65.903209 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -107.123242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.123242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.123242 (E_RNA) where: Base-Base interactions energy: -54.850 where: short stacking energy: -37.644 Base-Backbone interact. energy: -0.173 local terms energy: -52.100556 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -2.096 tors. eta vs tors. theta energy: 0.184 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: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -393.670910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.670910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.670910 (E_RNA) where: Base-Base interactions energy: -270.203 where: short stacking energy: -120.170 Base-Backbone interact. energy: -0.034 local terms energy: -123.434192 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -33.674 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -388.278855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.278855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.278855 (E_RNA) where: Base-Base interactions energy: -265.053 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.000 local terms energy: -123.225321 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -37.577 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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -365.048165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.048165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.048165 (E_RNA) where: Base-Base interactions energy: -254.418 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.283 local terms energy: -110.347253 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -25.464 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -367.547399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.547399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.547399 (E_RNA) where: Base-Base interactions energy: -248.545 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.769 local terms energy: -118.232928 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -339.583695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.583695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.583695 (E_RNA) where: Base-Base interactions energy: -227.045 where: short stacking energy: -89.621 Base-Backbone interact. energy: -0.385 local terms energy: -112.154289 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -25.376 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: 277 Temperature: 1.150000 Total energy: -358.891597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.891597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.891597 (E_RNA) where: Base-Base interactions energy: -244.200 where: short stacking energy: -110.167 Base-Backbone interact. energy: -0.020 local terms energy: -114.671107 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -329.829081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.829081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.829081 (E_RNA) where: Base-Base interactions energy: -221.367 where: short stacking energy: -93.688 Base-Backbone interact. energy: -0.491 local terms energy: -107.971542 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -208.674358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.674358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.674358 (E_RNA) where: Base-Base interactions energy: -136.602 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.015 local terms energy: -72.057710 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -107.656345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.656345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.656345 (E_RNA) where: Base-Base interactions energy: -41.967 where: short stacking energy: -36.401 Base-Backbone interact. energy: 0.159 local terms energy: -65.848611 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: 2.539 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: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -116.817704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.817704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.817704 (E_RNA) where: Base-Base interactions energy: -42.381 where: short stacking energy: -32.965 Base-Backbone interact. energy: -0.399 local terms energy: -74.037968 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -402.242641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.242641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.242641 (E_RNA) where: Base-Base interactions energy: -274.786 where: short stacking energy: -126.498 Base-Backbone interact. energy: -0.414 local terms energy: -127.042745 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -38.326 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: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -380.312028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.312028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.312028 (E_RNA) where: Base-Base interactions energy: -259.074 where: short stacking energy: -117.542 Base-Backbone interact. energy: -0.395 local terms energy: -120.842346 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -385.704556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.704556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.704556 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -117.117 Base-Backbone interact. energy: 0.002 local terms energy: -131.298455 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -351.322072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.322072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.322072 (E_RNA) where: Base-Base interactions energy: -237.968 where: short stacking energy: -91.700 Base-Backbone interact. energy: -0.427 local terms energy: -112.926855 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -27.857 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -357.925352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.925352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.925352 (E_RNA) where: Base-Base interactions energy: -247.552 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.010 local terms energy: -110.362760 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -316.363908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.363908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.363908 (E_RNA) where: Base-Base interactions energy: -221.050 where: short stacking energy: -88.452 Base-Backbone interact. energy: -1.213 local terms energy: -94.101008 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -21.931 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -313.377711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.377711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.377711 (E_RNA) where: Base-Base interactions energy: -210.924 where: short stacking energy: -88.681 Base-Backbone interact. energy: -0.065 local terms energy: -102.388160 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -10.239 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -218.887628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.887628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.887628 (E_RNA) where: Base-Base interactions energy: -129.575 where: short stacking energy: -65.215 Base-Backbone interact. energy: -1.554 local terms energy: -87.759340 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -102.892023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.892023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.892023 (E_RNA) where: Base-Base interactions energy: -40.564 where: short stacking energy: -26.236 Base-Backbone interact. energy: -0.716 local terms energy: -61.611534 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: 4.964 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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -122.523443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.523443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.523443 (E_RNA) where: Base-Base interactions energy: -48.662 where: short stacking energy: -42.569 Base-Backbone interact. energy: 0.913 local terms energy: -74.774220 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -395.672348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.672348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.672348 (E_RNA) where: Base-Base interactions energy: -275.707 where: short stacking energy: -126.608 Base-Backbone interact. energy: -0.645 local terms energy: -119.319906 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -388.161160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.161160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.161160 (E_RNA) where: Base-Base interactions energy: -263.779 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.259 local terms energy: -124.122932 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -376.665220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.665220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.665220 (E_RNA) where: Base-Base interactions energy: -250.584 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.092 local terms energy: -125.988846 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -375.166222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.166222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.166222 (E_RNA) where: Base-Base interactions energy: -248.590 where: short stacking energy: -109.515 Base-Backbone interact. energy: -0.094 local terms energy: -126.482448 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -342.011603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.011603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.011603 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -94.395 Base-Backbone interact. energy: -0.172 local terms energy: -113.357634 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -308.231587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.231587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.231587 (E_RNA) where: Base-Base interactions energy: -212.722 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.304 local terms energy: -95.205301 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -305.901129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.901129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.901129 (E_RNA) where: Base-Base interactions energy: -202.592 where: short stacking energy: -91.262 Base-Backbone interact. energy: -0.003 local terms energy: -103.306053 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -26.948 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -222.793117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.793117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.793117 (E_RNA) where: Base-Base interactions energy: -134.995 where: short stacking energy: -73.185 Base-Backbone interact. energy: -0.215 local terms energy: -87.583303 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -11.109 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: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -116.227777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.227777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.227777 (E_RNA) where: Base-Base interactions energy: -38.251 where: short stacking energy: -36.725 Base-Backbone interact. energy: 0.769 local terms energy: -78.746297 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -105.388476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.388476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.388476 (E_RNA) where: Base-Base interactions energy: -35.046 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.415 local terms energy: -69.927458 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -400.022081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.022081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.022081 (E_RNA) where: Base-Base interactions energy: -272.292 where: short stacking energy: -123.086 Base-Backbone interact. energy: -0.675 local terms energy: -127.054612 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -382.654696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.654696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.654696 (E_RNA) where: Base-Base interactions energy: -261.533 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.650 local terms energy: -120.471063 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -379.930943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.930943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.930943 (E_RNA) where: Base-Base interactions energy: -257.839 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.034 local terms energy: -122.058766 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -35.525 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -369.134017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.134017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.134017 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -116.794 Base-Backbone interact. energy: -0.016 local terms energy: -116.517420 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -308.269648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.269648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.269648 (E_RNA) where: Base-Base interactions energy: -217.705 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.761 local terms energy: -89.803723 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -296.933702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.933702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.933702 (E_RNA) where: Base-Base interactions energy: -197.096 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.007 local terms energy: -99.831004 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -300.724104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.724104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.724104 (E_RNA) where: Base-Base interactions energy: -202.421 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.141 local terms energy: -98.162481 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -26.187 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -225.262518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.262518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.262518 (E_RNA) where: Base-Base interactions energy: -138.843 where: short stacking energy: -67.416 Base-Backbone interact. energy: -0.207 local terms energy: -86.213320 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -106.910086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.910086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.910086 (E_RNA) where: Base-Base interactions energy: -37.246 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.306 local terms energy: -69.358120 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -100.844351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.844351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.844351 (E_RNA) where: Base-Base interactions energy: -29.541 where: short stacking energy: -29.541 Base-Backbone interact. energy: -0.312 local terms energy: -70.991619 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -401.458752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.458752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.458752 (E_RNA) where: Base-Base interactions energy: -270.032 where: short stacking energy: -125.656 Base-Backbone interact. energy: -0.231 local terms energy: -131.194769 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -388.904099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.904099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.904099 (E_RNA) where: Base-Base interactions energy: -273.373 where: short stacking energy: -124.698 Base-Backbone interact. energy: -0.009 local terms energy: -115.522139 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -37.825 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -381.944814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.944814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.944814 (E_RNA) where: Base-Base interactions energy: -258.997 where: short stacking energy: -121.501 Base-Backbone interact. energy: -0.591 local terms energy: -122.356771 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -335.606894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.606894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.606894 (E_RNA) where: Base-Base interactions energy: -227.744 where: short stacking energy: -89.292 Base-Backbone interact. energy: -0.279 local terms energy: -107.583310 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -362.856925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.856925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.856925 (E_RNA) where: Base-Base interactions energy: -239.544 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.101 local terms energy: -123.212253 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -36.114 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -323.515887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.515887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.515887 (E_RNA) where: Base-Base interactions energy: -220.568 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.176 local terms energy: -102.771932 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -304.424221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.424221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.424221 (E_RNA) where: Base-Base interactions energy: -205.956 where: short stacking energy: -89.662 Base-Backbone interact. energy: -0.071 local terms energy: -98.397511 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -125.021315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.021315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.021315 (E_RNA) where: Base-Base interactions energy: -47.839 where: short stacking energy: -31.981 Base-Backbone interact. energy: -0.388 local terms energy: -76.794308 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -194.134981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.134981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.134981 (E_RNA) where: Base-Base interactions energy: -116.495 where: short stacking energy: -55.245 Base-Backbone interact. energy: -0.826 local terms energy: -76.813810 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -9.120 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: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -123.538708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.538708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.538708 (E_RNA) where: Base-Base interactions energy: -51.615 where: short stacking energy: -44.895 Base-Backbone interact. energy: 0.726 local terms energy: -72.649845 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -397.269913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.269913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.269913 (E_RNA) where: Base-Base interactions energy: -265.029 where: short stacking energy: -124.403 Base-Backbone interact. energy: -0.337 local terms energy: -131.903539 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -38.484 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: 282 Temperature: 0.950000 Total energy: -380.049721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.049721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.049721 (E_RNA) where: Base-Base interactions energy: -262.855 where: short stacking energy: -117.296 Base-Backbone interact. energy: -0.003 local terms energy: -117.191729 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -377.112473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.112473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.112473 (E_RNA) where: Base-Base interactions energy: -252.476 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.000 local terms energy: -124.635937 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -328.203939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.203939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.203939 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -90.446 Base-Backbone interact. energy: -0.069 local terms energy: -105.306982 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -26.726 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: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -363.256191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.256191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.256191 (E_RNA) where: Base-Base interactions energy: -243.738 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.105 local terms energy: -119.413602 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -328.658326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.658326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.658326 (E_RNA) where: Base-Base interactions energy: -222.491 where: short stacking energy: -95.067 Base-Backbone interact. energy: -0.408 local terms energy: -105.759150 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -315.388557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.388557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.388557 (E_RNA) where: Base-Base interactions energy: -214.055 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.444 local terms energy: -100.890298 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -22.652 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -116.848225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.848225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.848225 (E_RNA) where: Base-Base interactions energy: -40.308 where: short stacking energy: -24.831 Base-Backbone interact. energy: -0.116 local terms energy: -76.424089 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: 2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -114.463901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.463901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.463901 (E_RNA) where: Base-Base interactions energy: -37.036 where: short stacking energy: -32.405 Base-Backbone interact. energy: 0.063 local terms energy: -77.491592 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: 4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -207.179695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.179695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.179695 (E_RNA) where: Base-Base interactions energy: -127.612 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.298 local terms energy: -79.269227 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -388.908497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.908497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.908497 (E_RNA) where: Base-Base interactions energy: -263.903 where: short stacking energy: -117.682 Base-Backbone interact. energy: -0.687 local terms energy: -124.318136 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -378.123465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.123465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.123465 (E_RNA) where: Base-Base interactions energy: -252.532 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.722 local terms energy: -124.869158 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -384.733271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.733271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.733271 (E_RNA) where: Base-Base interactions energy: -251.946 where: short stacking energy: -111.663 Base-Backbone interact. energy: -0.383 local terms energy: -132.404399 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -374.247995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.247995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.247995 (E_RNA) where: Base-Base interactions energy: -255.658 where: short stacking energy: -113.072 Base-Backbone interact. energy: -0.415 local terms energy: -118.174989 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -336.525414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.525414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.525414 (E_RNA) where: Base-Base interactions energy: -237.211 where: short stacking energy: -97.043 Base-Backbone interact. energy: -0.040 local terms energy: -99.273443 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -309.432900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.432900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.432900 (E_RNA) where: Base-Base interactions energy: -216.218 where: short stacking energy: -97.694 Base-Backbone interact. energy: -0.195 local terms energy: -93.020796 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -316.141640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.141640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.141640 (E_RNA) where: Base-Base interactions energy: -207.126 where: short stacking energy: -97.371 Base-Backbone interact. energy: 0.443 local terms energy: -109.459220 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -125.885251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.885251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.885251 (E_RNA) where: Base-Base interactions energy: -47.201 where: short stacking energy: -42.185 Base-Backbone interact. energy: -0.785 local terms energy: -77.898776 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -5.787 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -106.202871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.202871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.202871 (E_RNA) where: Base-Base interactions energy: -36.357 where: short stacking energy: -31.655 Base-Backbone interact. energy: -0.302 local terms energy: -69.543120 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -197.234561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.234561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.234561 (E_RNA) where: Base-Base interactions energy: -118.714 where: short stacking energy: -64.219 Base-Backbone interact. energy: 1.518 local terms energy: -80.038599 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -387.638653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.638653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.638653 (E_RNA) where: Base-Base interactions energy: -260.486 where: short stacking energy: -119.597 Base-Backbone interact. energy: 1.067 local terms energy: -128.220029 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -390.668234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.668234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.668234 (E_RNA) where: Base-Base interactions energy: -269.526 where: short stacking energy: -123.098 Base-Backbone interact. energy: -0.103 local terms energy: -121.038635 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -38.540 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -372.082512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.082512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.082512 (E_RNA) where: Base-Base interactions energy: -259.949 where: short stacking energy: -110.432 Base-Backbone interact. energy: -0.622 local terms energy: -111.511324 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -362.232481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.232481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.232481 (E_RNA) where: Base-Base interactions energy: -244.044 where: short stacking energy: -106.380 Base-Backbone interact. energy: -0.028 local terms energy: -118.160474 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -337.127178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.127178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.127178 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -84.703 Base-Backbone interact. energy: -0.332 local terms energy: -109.297142 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -23.370 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -323.021371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.021371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.021371 (E_RNA) where: Base-Base interactions energy: -221.565 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.713 local terms energy: -100.742841 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -25.791 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: 284 Temperature: 1.200000 Total energy: -301.783522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.783522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.783522 (E_RNA) where: Base-Base interactions energy: -201.720 where: short stacking energy: -90.792 Base-Backbone interact. energy: -0.627 local terms energy: -99.436299 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -124.432310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.432310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.432310 (E_RNA) where: Base-Base interactions energy: -56.912 where: short stacking energy: -42.154 Base-Backbone interact. energy: -1.937 local terms energy: -65.583082 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -211.406707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.406707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.406707 (E_RNA) where: Base-Base interactions energy: -133.116 where: short stacking energy: -57.656 Base-Backbone interact. energy: -0.899 local terms energy: -77.391131 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -112.677325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.677325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.677325 (E_RNA) where: Base-Base interactions energy: -50.225 where: short stacking energy: -44.751 Base-Backbone interact. energy: 0.408 local terms energy: -62.860749 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -9.931 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -392.218574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.218574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.218574 (E_RNA) where: Base-Base interactions energy: -257.210 where: short stacking energy: -112.638 Base-Backbone interact. energy: -1.735 local terms energy: -133.274144 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -37.704 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -379.122245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.122245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.122245 (E_RNA) where: Base-Base interactions energy: -263.131 where: short stacking energy: -117.301 Base-Backbone interact. energy: -0.739 local terms energy: -115.252794 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -379.869149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.869149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.869149 (E_RNA) where: Base-Base interactions energy: -265.229 where: short stacking energy: -118.085 Base-Backbone interact. energy: 0.204 local terms energy: -114.844608 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -367.658503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.658503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.658503 (E_RNA) where: Base-Base interactions energy: -243.444 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.003 local terms energy: -124.211864 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -330.052584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.052584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.052584 (E_RNA) where: Base-Base interactions energy: -217.965 where: short stacking energy: -102.640 Base-Backbone interact. energy: 0.129 local terms energy: -112.216347 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -31.400 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: 285 Temperature: 1.150000 Total energy: -319.484530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.484530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.484530 (E_RNA) where: Base-Base interactions energy: -213.221 where: short stacking energy: -85.689 Base-Backbone interact. energy: -0.082 local terms energy: -106.180992 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -283.660770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.660770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.660770 (E_RNA) where: Base-Base interactions energy: -192.429 where: short stacking energy: -77.009 Base-Backbone interact. energy: -1.192 local terms energy: -90.039759 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -22.846 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: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -229.482185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.482185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.482185 (E_RNA) where: Base-Base interactions energy: -147.572 where: short stacking energy: -60.146 Base-Backbone interact. energy: -1.315 local terms energy: -80.594237 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -123.831682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.831682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.831682 (E_RNA) where: Base-Base interactions energy: -44.009 where: short stacking energy: -42.816 Base-Backbone interact. energy: -0.435 local terms energy: -79.388266 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -105.537104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.537104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.537104 (E_RNA) where: Base-Base interactions energy: -42.324 where: short stacking energy: -23.828 Base-Backbone interact. energy: -0.395 local terms energy: -62.817691 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: 4.853 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -393.203284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.203284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.203284 (E_RNA) where: Base-Base interactions energy: -265.874 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.506 local terms energy: -126.822824 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -379.480817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.480817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.480817 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -118.554 Base-Backbone interact. energy: -0.057 local terms energy: -119.254626 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -378.096971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.096971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.096971 (E_RNA) where: Base-Base interactions energy: -262.257 where: short stacking energy: -111.307 Base-Backbone interact. energy: -0.715 local terms energy: -115.124981 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -363.315496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.315496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.315496 (E_RNA) where: Base-Base interactions energy: -249.245 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.014 local terms energy: -114.056340 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -352.425023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.425023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.425023 (E_RNA) where: Base-Base interactions energy: -239.443 where: short stacking energy: -107.441 Base-Backbone interact. energy: -0.248 local terms energy: -112.733224 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -329.451720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.451720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.451720 (E_RNA) where: Base-Base interactions energy: -215.806 where: short stacking energy: -91.743 Base-Backbone interact. energy: 1.053 local terms energy: -114.698603 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -275.852085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.852085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.852085 (E_RNA) where: Base-Base interactions energy: -180.713 where: short stacking energy: -76.904 Base-Backbone interact. energy: -0.829 local terms energy: -94.310208 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -216.312914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.312914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.312914 (E_RNA) where: Base-Base interactions energy: -130.880 where: short stacking energy: -55.339 Base-Backbone interact. energy: -1.136 local terms energy: -84.296881 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -119.074764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.074764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.074764 (E_RNA) where: Base-Base interactions energy: -43.092 where: short stacking energy: -43.092 Base-Backbone interact. energy: -0.121 local terms energy: -75.861819 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -107.860323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.860323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.860323 (E_RNA) where: Base-Base interactions energy: -39.881 where: short stacking energy: -36.398 Base-Backbone interact. energy: -0.210 local terms energy: -67.769793 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -391.482787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.482787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.482787 (E_RNA) where: Base-Base interactions energy: -270.986 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.198 local terms energy: -120.297921 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -35.799 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -388.005743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.005743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.005743 (E_RNA) where: Base-Base interactions energy: -267.314 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.094 local terms energy: -120.597737 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.728 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -385.147869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.147869 (E_RNA) where: Base-Base interactions energy: -262.280 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.002 local terms energy: -122.866345 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -340.402387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.402387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.402387 (E_RNA) where: Base-Base interactions energy: -235.433 where: short stacking energy: -99.920 Base-Backbone interact. energy: -0.155 local terms energy: -104.813919 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -355.299832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.299832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.299832 (E_RNA) where: Base-Base interactions energy: -250.243 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.002 local terms energy: -105.055202 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -34.036 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -321.525167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.525167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.525167 (E_RNA) where: Base-Base interactions energy: -232.140 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.994 local terms energy: -88.391028 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -8.739 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: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -319.400358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.400358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.400358 (E_RNA) where: Base-Base interactions energy: -201.222 where: short stacking energy: -86.582 Base-Backbone interact. energy: -0.289 local terms energy: -117.889603 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -221.467474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.467474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.467474 (E_RNA) where: Base-Base interactions energy: -139.563 where: short stacking energy: -66.865 Base-Backbone interact. energy: -0.353 local terms energy: -81.551302 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -11.433 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -115.614116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.614116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.614116 (E_RNA) where: Base-Base interactions energy: -45.414 where: short stacking energy: -40.864 Base-Backbone interact. energy: -0.155 local terms energy: -70.045335 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -117.036639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.036639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.036639 (E_RNA) where: Base-Base interactions energy: -44.331 where: short stacking energy: -25.383 Base-Backbone interact. energy: -0.745 local terms energy: -71.959863 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -2.829 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: 288 Temperature: 0.900000 Total energy: -394.716929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.716929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.716929 (E_RNA) where: Base-Base interactions energy: -274.758 where: short stacking energy: -124.443 Base-Backbone interact. energy: -0.057 local terms energy: -119.901647 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -38.464 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -386.241492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.241492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.241492 (E_RNA) where: Base-Base interactions energy: -257.871 where: short stacking energy: -111.503 Base-Backbone interact. energy: -0.054 local terms energy: -128.316464 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -329.965241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.965241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.965241 (E_RNA) where: Base-Base interactions energy: -228.930 where: short stacking energy: -84.367 Base-Backbone interact. energy: -1.646 local terms energy: -99.389335 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -23.494 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -384.053896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.053896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.053896 (E_RNA) where: Base-Base interactions energy: -257.903 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.380 local terms energy: -125.771245 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -37.974 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: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -371.809119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.809119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.809119 (E_RNA) where: Base-Base interactions energy: -249.017 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.021 local terms energy: -122.770952 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -37.364 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -312.682189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.682189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.682189 (E_RNA) where: Base-Base interactions energy: -204.863 where: short stacking energy: -83.169 Base-Backbone interact. energy: -0.263 local terms energy: -107.556088 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -282.551284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.551284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.551284 (E_RNA) where: Base-Base interactions energy: -194.257 where: short stacking energy: -77.605 Base-Backbone interact. energy: -0.700 local terms energy: -87.594939 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -206.436269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.436269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.436269 (E_RNA) where: Base-Base interactions energy: -125.420 where: short stacking energy: -47.525 Base-Backbone interact. energy: -1.093 local terms energy: -79.923182 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -10.908 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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -109.150675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.150675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.150675 (E_RNA) where: Base-Base interactions energy: -37.039 where: short stacking energy: -32.110 Base-Backbone interact. energy: 3.515 local terms energy: -75.626976 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: 1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -128.129680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.129680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.129680 (E_RNA) where: Base-Base interactions energy: -69.701 where: short stacking energy: -27.679 Base-Backbone interact. energy: -0.181 local terms energy: -58.247425 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -5.804 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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -395.215358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.215358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.215358 (E_RNA) where: Base-Base interactions energy: -268.795 where: short stacking energy: -124.033 Base-Backbone interact. energy: -1.085 local terms energy: -125.335989 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -383.248575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.248575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.248575 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -111.595 Base-Backbone interact. energy: -0.466 local terms energy: -118.584825 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -340.649758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.649758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.649758 (E_RNA) where: Base-Base interactions energy: -241.217 where: short stacking energy: -95.793 Base-Backbone interact. energy: -0.060 local terms energy: -99.372763 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -362.901160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.901160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.901160 (E_RNA) where: Base-Base interactions energy: -253.661 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.148 local terms energy: -109.091620 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -362.951158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.951158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.951158 (E_RNA) where: Base-Base interactions energy: -242.857 where: short stacking energy: -107.207 Base-Backbone interact. energy: -0.003 local terms energy: -120.090973 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -36.011 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: 289 Temperature: 1.150000 Total energy: -318.814722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.814722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.814722 (E_RNA) where: Base-Base interactions energy: -223.148 where: short stacking energy: -90.768 Base-Backbone interact. energy: 1.008 local terms energy: -96.674600 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -272.131588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.131588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.131588 (E_RNA) where: Base-Base interactions energy: -163.855 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.059 local terms energy: -108.217055 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -118.779126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.779126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.779126 (E_RNA) where: Base-Base interactions energy: -36.873 where: short stacking energy: -35.266 Base-Backbone interact. energy: -0.166 local terms energy: -81.740575 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -213.186547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.186547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.186547 (E_RNA) where: Base-Base interactions energy: -132.809 where: short stacking energy: -53.533 Base-Backbone interact. energy: -0.603 local terms energy: -79.775225 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -112.968025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.968025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.968025 (E_RNA) where: Base-Base interactions energy: -50.487 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.186 local terms energy: -62.295091 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -8.081 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: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -395.731668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.731668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.731668 (E_RNA) where: Base-Base interactions energy: -267.014 where: short stacking energy: -125.545 Base-Backbone interact. energy: 0.165 local terms energy: -128.881924 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -392.713717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.713717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.713717 (E_RNA) where: Base-Base interactions energy: -270.204 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.369 local terms energy: -122.141186 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -369.479104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.479104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.479104 (E_RNA) where: Base-Base interactions energy: -247.483 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.947 local terms energy: -121.049773 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -313.157221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.157221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.157221 (E_RNA) where: Base-Base interactions energy: -202.453 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.040 local terms energy: -110.664323 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -23.977 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: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -327.326007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.326007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.326007 (E_RNA) where: Base-Base interactions energy: -219.189 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.290 local terms energy: -107.847241 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -26.842 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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -354.315169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.315169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.315169 (E_RNA) where: Base-Base interactions energy: -244.857 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.148 local terms energy: -109.309808 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -37.804 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -263.282249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.282249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.282249 (E_RNA) where: Base-Base interactions energy: -178.817 where: short stacking energy: -83.461 Base-Backbone interact. energy: -0.039 local terms energy: -84.426409 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -108.533760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.533760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.533760 (E_RNA) where: Base-Base interactions energy: -40.533 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.128 local terms energy: -67.873213 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -7.379 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: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -190.917322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.917322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.917322 (E_RNA) where: Base-Base interactions energy: -114.579 where: short stacking energy: -48.872 Base-Backbone interact. energy: 0.050 local terms energy: -76.388290 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -101.065079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.065079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.065079 (E_RNA) where: Base-Base interactions energy: -33.698 where: short stacking energy: -32.452 Base-Backbone interact. energy: 0.256 local terms energy: -67.623392 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -10.520 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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -395.468414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.468414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.468414 (E_RNA) where: Base-Base interactions energy: -272.920 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.027 local terms energy: -122.521037 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -380.347177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.347177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.347177 (E_RNA) where: Base-Base interactions energy: -260.253 where: short stacking energy: -115.349 Base-Backbone interact. energy: -0.595 local terms energy: -119.498433 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -33.038 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -379.059572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.059572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.059572 (E_RNA) where: Base-Base interactions energy: -257.178 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.008 local terms energy: -121.873364 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -34.782 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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -337.623446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.623446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.623446 (E_RNA) where: Base-Base interactions energy: -220.116 where: short stacking energy: -94.799 Base-Backbone interact. energy: -0.778 local terms energy: -116.729286 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -318.057205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.057205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.057205 (E_RNA) where: Base-Base interactions energy: -215.492 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.486 local terms energy: -102.078948 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -23.332 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: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -352.504213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.504213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.504213 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.011 local terms energy: -111.893648 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -303.642372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.642372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.642372 (E_RNA) where: Base-Base interactions energy: -204.043 where: short stacking energy: -84.879 Base-Backbone interact. energy: -0.871 local terms energy: -98.728023 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -190.024521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.024521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.024521 (E_RNA) where: Base-Base interactions energy: -123.890 where: short stacking energy: -64.326 Base-Backbone interact. energy: -0.070 local terms energy: -66.064541 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -114.745821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.745821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.745821 (E_RNA) where: Base-Base interactions energy: -37.512 where: short stacking energy: -37.102 Base-Backbone interact. energy: -0.859 local terms energy: -76.374657 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -120.882291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.882291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.882291 (E_RNA) where: Base-Base interactions energy: -49.649 where: short stacking energy: -40.039 Base-Backbone interact. energy: -0.479 local terms energy: -70.754478 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -391.256481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.256481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.256481 (E_RNA) where: Base-Base interactions energy: -261.129 where: short stacking energy: -117.251 Base-Backbone interact. energy: -0.297 local terms energy: -129.830330 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -383.047807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.047807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047807 (E_RNA) where: Base-Base interactions energy: -261.061 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.575 local terms energy: -121.411459 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -353.661732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.661732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.661732 (E_RNA) where: Base-Base interactions energy: -246.528 where: short stacking energy: -105.527 Base-Backbone interact. energy: -0.258 local terms energy: -106.876365 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -368.890588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.890588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.890588 (E_RNA) where: Base-Base interactions energy: -250.688 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.022 local terms energy: -118.181083 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -33.292 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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -365.138660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.138660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.138660 (E_RNA) where: Base-Base interactions energy: -250.010 where: short stacking energy: -109.640 Base-Backbone interact. energy: -0.010 local terms energy: -115.119578 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -315.793095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.793095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.793095 (E_RNA) where: Base-Base interactions energy: -210.025 where: short stacking energy: -87.910 Base-Backbone interact. energy: 0.844 local terms energy: -106.612269 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -29.484 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -322.338996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.338996 (E_RNA) where: Base-Base interactions energy: -225.551 where: short stacking energy: -97.130 Base-Backbone interact. energy: 0.018 local terms energy: -96.805460 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -205.038061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.038061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.038061 (E_RNA) where: Base-Base interactions energy: -130.247 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.259 local terms energy: -74.531756 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -6.092 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: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -120.487660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.487660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.487660 (E_RNA) where: Base-Base interactions energy: -51.124 where: short stacking energy: -47.567 Base-Backbone interact. energy: 0.014 local terms energy: -69.377195 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -97.964380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.964380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.964380 (E_RNA) where: Base-Base interactions energy: -41.353 where: short stacking energy: -36.344 Base-Backbone interact. energy: 0.580 local terms energy: -57.191432 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -7.620 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -1.714 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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -387.981203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.981203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.981203 (E_RNA) where: Base-Base interactions energy: -258.686 where: short stacking energy: -107.015 Base-Backbone interact. energy: -0.187 local terms energy: -129.107870 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -34.592 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -359.114253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.114253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.114253 (E_RNA) where: Base-Base interactions energy: -247.259 where: short stacking energy: -100.094 Base-Backbone interact. energy: -0.192 local terms energy: -111.662704 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -373.462752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.462752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.462752 (E_RNA) where: Base-Base interactions energy: -249.792 where: short stacking energy: -109.141 Base-Backbone interact. energy: -1.376 local terms energy: -122.294671 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -33.915 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: 293 Temperature: 1.050000 Total energy: -373.552082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.552082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.552082 (E_RNA) where: Base-Base interactions energy: -256.589 where: short stacking energy: -109.191 Base-Backbone interact. energy: -0.114 local terms energy: -116.849432 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -31.782 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: 293 Temperature: 1.100000 Total energy: -355.764064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.764064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.764064 (E_RNA) where: Base-Base interactions energy: -246.392 where: short stacking energy: -113.387 Base-Backbone interact. energy: -0.005 local terms energy: -109.367169 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -330.115852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.115852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.115852 (E_RNA) where: Base-Base interactions energy: -229.941 where: short stacking energy: -79.177 Base-Backbone interact. energy: -0.379 local terms energy: -99.795237 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -304.542232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.542232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.542232 (E_RNA) where: Base-Base interactions energy: -201.737 where: short stacking energy: -82.758 Base-Backbone interact. energy: -1.149 local terms energy: -101.656458 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -216.240285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.240285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.240285 (E_RNA) where: Base-Base interactions energy: -139.191 where: short stacking energy: -55.127 Base-Backbone interact. energy: 0.449 local terms energy: -77.498994 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -8.877 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -119.697728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.697728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.697728 (E_RNA) where: Base-Base interactions energy: -36.352 where: short stacking energy: -36.552 Base-Backbone interact. energy: -0.145 local terms energy: -83.200879 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -99.820400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.820400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.820400 (E_RNA) where: Base-Base interactions energy: -43.053 where: short stacking energy: -42.692 Base-Backbone interact. energy: -0.445 local terms energy: -56.322025 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -8.721 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -377.891641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.891641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.891641 (E_RNA) where: Base-Base interactions energy: -252.744 where: short stacking energy: -95.922 Base-Backbone interact. energy: -0.041 local terms energy: -125.106883 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -383.924102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.924102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.924102 (E_RNA) where: Base-Base interactions energy: -259.292 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.286 local terms energy: -124.345944 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -378.543287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.543287 (E_RNA) where: Base-Base interactions energy: -252.522 where: short stacking energy: -112.890 Base-Backbone interact. energy: -0.006 local terms energy: -126.015904 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -372.696735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.696735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.696735 (E_RNA) where: Base-Base interactions energy: -261.597 where: short stacking energy: -124.468 Base-Backbone interact. energy: -0.587 local terms energy: -110.512554 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -352.036277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.036277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.036277 (E_RNA) where: Base-Base interactions energy: -241.612 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.323 local terms energy: -110.100624 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -361.175488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.175488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.175488 (E_RNA) where: Base-Base interactions energy: -255.117 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.000 local terms energy: -106.058668 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -293.292794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.292794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.292794 (E_RNA) where: Base-Base interactions energy: -198.644 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.162 local terms energy: -94.487541 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -18.158 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -234.970354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.970354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.970354 (E_RNA) where: Base-Base interactions energy: -153.007 where: short stacking energy: -73.668 Base-Backbone interact. energy: -1.216 local terms energy: -80.747582 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -110.407469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.407469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.407469 (E_RNA) where: Base-Base interactions energy: -39.376 where: short stacking energy: -24.535 Base-Backbone interact. energy: 0.383 local terms energy: -71.414133 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -10.805 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -111.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.234180 (E_RNA) where: Base-Base interactions energy: -46.849 where: short stacking energy: -23.789 Base-Backbone interact. energy: -0.926 local terms energy: -63.458496 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: 5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -379.925221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.925221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.925221 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.199 local terms energy: -122.491247 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -33.122 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -386.464684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.464684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.464684 (E_RNA) where: Base-Base interactions energy: -262.776 where: short stacking energy: -118.261 Base-Backbone interact. energy: 2.631 local terms energy: -126.319764 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -380.533974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.533974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.533974 (E_RNA) where: Base-Base interactions energy: -255.727 where: short stacking energy: -113.649 Base-Backbone interact. energy: -0.463 local terms energy: -124.343490 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -35.325 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: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -347.242617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.242617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.242617 (E_RNA) where: Base-Base interactions energy: -249.015 where: short stacking energy: -105.682 Base-Backbone interact. energy: 0.799 local terms energy: -99.026554 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -26.368 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -363.383022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.383022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.383022 (E_RNA) where: Base-Base interactions energy: -251.889 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.008 local terms energy: -111.485880 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -361.687383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.687383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.687383 (E_RNA) where: Base-Base interactions energy: -249.607 where: short stacking energy: -116.633 Base-Backbone interact. energy: -0.002 local terms energy: -112.078550 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -289.190866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.190866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.190866 (E_RNA) where: Base-Base interactions energy: -200.503 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.040 local terms energy: -88.648110 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -221.699874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.699874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.699874 (E_RNA) where: Base-Base interactions energy: -137.390 where: short stacking energy: -63.158 Base-Backbone interact. energy: 0.037 local terms energy: -84.346915 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -12.347 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -117.577961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.577961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.577961 (E_RNA) where: Base-Base interactions energy: -52.136 where: short stacking energy: -41.885 Base-Backbone interact. energy: -1.073 local terms energy: -64.368915 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: 1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -102.942771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.942771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.942771 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -38.056 Base-Backbone interact. energy: -0.327 local terms energy: -63.236746 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -394.082005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.082005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.082005 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.001 local terms energy: -131.989276 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -369.700362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.700362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.700362 (E_RNA) where: Base-Base interactions energy: -254.523 where: short stacking energy: -98.810 Base-Backbone interact. energy: -0.133 local terms energy: -115.044130 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -29.748 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: 296 Temperature: 1.000000 Total energy: -382.843293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.843293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.843293 (E_RNA) where: Base-Base interactions energy: -259.663 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.001 local terms energy: -123.179413 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -327.233402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.233402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.233402 (E_RNA) where: Base-Base interactions energy: -225.026 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.464 local terms energy: -101.742722 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -360.768825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.768825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.768825 (E_RNA) where: Base-Base interactions energy: -241.636 where: short stacking energy: -108.801 Base-Backbone interact. energy: -0.070 local terms energy: -119.063324 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -360.081828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.081828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.081828 (E_RNA) where: Base-Base interactions energy: -248.204 where: short stacking energy: -104.960 Base-Backbone interact. energy: -0.087 local terms energy: -111.791207 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -230.879544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.879544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.879544 (E_RNA) where: Base-Base interactions energy: -149.486 where: short stacking energy: -69.907 Base-Backbone interact. energy: -0.278 local terms energy: -81.114697 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -11.854 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -284.646538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.646538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.646538 (E_RNA) where: Base-Base interactions energy: -185.999 where: short stacking energy: -75.837 Base-Backbone interact. energy: -0.404 local terms energy: -98.243114 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -118.068688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.068688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.068688 (E_RNA) where: Base-Base interactions energy: -37.985 where: short stacking energy: -33.172 Base-Backbone interact. energy: -0.093 local terms energy: -79.990433 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -105.738318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.738318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.738318 (E_RNA) where: Base-Base interactions energy: -48.943 where: short stacking energy: -38.997 Base-Backbone interact. energy: 1.833 local terms energy: -58.628098 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -393.494897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.494897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.494897 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -126.798 Base-Backbone interact. energy: -0.017 local terms energy: -123.548146 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -36.321 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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -388.414402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.414402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.414402 (E_RNA) where: Base-Base interactions energy: -261.419 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.185 local terms energy: -126.809974 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -341.569372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.569372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.569372 (E_RNA) where: Base-Base interactions energy: -231.113 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.087 local terms energy: -110.369360 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -338.549172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.549172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.549172 (E_RNA) where: Base-Base interactions energy: -240.537 where: short stacking energy: -101.239 Base-Backbone interact. energy: 1.335 local terms energy: -99.347035 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -349.203792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.203792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.203792 (E_RNA) where: Base-Base interactions energy: -239.982 where: short stacking energy: -102.811 Base-Backbone interact. energy: 0.044 local terms energy: -109.266671 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -309.620100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.620100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.620100 (E_RNA) where: Base-Base interactions energy: -202.700 where: short stacking energy: -92.951 Base-Backbone interact. energy: -0.812 local terms energy: -106.108246 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -239.984422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.984422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.984422 (E_RNA) where: Base-Base interactions energy: -158.405 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.480 local terms energy: -81.098907 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -16.824 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: 297 Temperature: 1.250000 Total energy: -223.060705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.060705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.060705 (E_RNA) where: Base-Base interactions energy: -137.684 where: short stacking energy: -51.983 Base-Backbone interact. energy: -1.415 local terms energy: -83.962007 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -15.956 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: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -123.140408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.140408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.140408 (E_RNA) where: Base-Base interactions energy: -51.409 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.577 local terms energy: -71.154928 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -8.077 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -113.145206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.145206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.145206 (E_RNA) where: Base-Base interactions energy: -45.287 where: short stacking energy: -29.248 Base-Backbone interact. energy: -0.302 local terms energy: -67.556473 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -7.152 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -396.530803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.530803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.530803 (E_RNA) where: Base-Base interactions energy: -272.518 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.561 local terms energy: -123.452116 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -392.258005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.258005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.258005 (E_RNA) where: Base-Base interactions energy: -261.890 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.160 local terms energy: -130.207623 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -37.613 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -347.235049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.235049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.235049 (E_RNA) where: Base-Base interactions energy: -246.550 where: short stacking energy: -106.329 Base-Backbone interact. energy: -0.212 local terms energy: -100.473062 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -342.597273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.597273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.597273 (E_RNA) where: Base-Base interactions energy: -235.431 where: short stacking energy: -101.147 Base-Backbone interact. energy: 1.202 local terms energy: -108.368207 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -361.875843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.875843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.875843 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -112.799 Base-Backbone interact. energy: -0.100 local terms energy: -106.466794 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -32.847 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -314.208575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.208575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.208575 (E_RNA) where: Base-Base interactions energy: -195.939 where: short stacking energy: -91.627 Base-Backbone interact. energy: -1.331 local terms energy: -116.938904 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -227.820367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.820367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.820367 (E_RNA) where: Base-Base interactions energy: -146.173 where: short stacking energy: -59.336 Base-Backbone interact. energy: -0.136 local terms energy: -81.511473 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -226.472837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.472837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.472837 (E_RNA) where: Base-Base interactions energy: -153.235 where: short stacking energy: -66.475 Base-Backbone interact. energy: -0.225 local terms energy: -73.011970 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -15.418 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -120.441403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.441403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.441403 (E_RNA) where: Base-Base interactions energy: -41.592 where: short stacking energy: -41.176 Base-Backbone interact. energy: -0.827 local terms energy: -78.022295 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -107.725164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.725164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.725164 (E_RNA) where: Base-Base interactions energy: -36.092 where: short stacking energy: -21.420 Base-Backbone interact. energy: -0.394 local terms energy: -71.239442 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -390.647464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.647464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.647464 (E_RNA) where: Base-Base interactions energy: -262.952 where: short stacking energy: -120.888 Base-Backbone interact. energy: 0.623 local terms energy: -128.317795 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -384.736687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.736687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.736687 (E_RNA) where: Base-Base interactions energy: -259.494 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.257 local terms energy: -124.986057 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -37.788 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -348.208923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.208923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.208923 (E_RNA) where: Base-Base interactions energy: -232.624 where: short stacking energy: -94.864 Base-Backbone interact. energy: 0.147 local terms energy: -115.732354 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -376.973352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.973352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.973352 (E_RNA) where: Base-Base interactions energy: -254.452 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.542 local terms energy: -121.978878 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -34.335 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -339.426690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.426690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.426690 (E_RNA) where: Base-Base interactions energy: -227.216 where: short stacking energy: -90.998 Base-Backbone interact. energy: -0.161 local terms energy: -112.049179 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -28.736 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -297.257279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.257279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.257279 (E_RNA) where: Base-Base interactions energy: -192.360 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.355 local terms energy: -104.542446 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -257.423973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.423973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.423973 (E_RNA) where: Base-Base interactions energy: -166.552 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.282 local terms energy: -90.589618 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -220.212355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.212355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.212355 (E_RNA) where: Base-Base interactions energy: -139.559 where: short stacking energy: -69.450 Base-Backbone interact. energy: 2.692 local terms energy: -83.345974 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -108.932543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.932543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.932543 (E_RNA) where: Base-Base interactions energy: -36.783 where: short stacking energy: -28.045 Base-Backbone interact. energy: -0.171 local terms energy: -71.978571 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -105.485099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.485099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.485099 (E_RNA) where: Base-Base interactions energy: -31.820 where: short stacking energy: -28.734 Base-Backbone interact. energy: -0.401 local terms energy: -73.264521 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -400.235046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.235046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.235046 (E_RNA) where: Base-Base interactions energy: -268.543 where: short stacking energy: -128.757 Base-Backbone interact. energy: -0.240 local terms energy: -131.452330 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -383.485974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.485974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.485974 (E_RNA) where: Base-Base interactions energy: -258.229 where: short stacking energy: -116.337 Base-Backbone interact. energy: -0.647 local terms energy: -124.609552 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -369.440961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.440961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.440961 (E_RNA) where: Base-Base interactions energy: -251.991 where: short stacking energy: -117.314 Base-Backbone interact. energy: -0.592 local terms energy: -116.857270 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -353.848980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.848980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.848980 (E_RNA) where: Base-Base interactions energy: -240.011 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.014 local terms energy: -113.823840 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -340.452493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.452493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.452493 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -92.556 Base-Backbone interact. energy: -0.164 local terms energy: -114.185575 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -307.766668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.766668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.766668 (E_RNA) where: Base-Base interactions energy: -206.275 where: short stacking energy: -91.794 Base-Backbone interact. energy: -0.140 local terms energy: -101.351566 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -239.396750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.396750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.396750 (E_RNA) where: Base-Base interactions energy: -149.521 where: short stacking energy: -72.483 Base-Backbone interact. energy: -0.266 local terms energy: -89.609250 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -232.484908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.484908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.484908 (E_RNA) where: Base-Base interactions energy: -133.667 where: short stacking energy: -56.338 Base-Backbone interact. energy: -0.907 local terms energy: -97.910194 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -18.086 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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -119.171872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.171872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.171872 (E_RNA) where: Base-Base interactions energy: -57.657 where: short stacking energy: -42.272 Base-Backbone interact. energy: -2.459 local terms energy: -59.056516 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: 0.443 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -101.294871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.294871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.294871 (E_RNA) where: Base-Base interactions energy: -33.303 where: short stacking energy: -31.959 Base-Backbone interact. energy: 0.261 local terms energy: -68.253029 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -389.822897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.822897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.822897 (E_RNA) where: Base-Base interactions energy: -269.753 where: short stacking energy: -122.068 Base-Backbone interact. energy: -0.011 local terms energy: -120.059281 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -382.338117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.338117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.338117 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -117.129 Base-Backbone interact. energy: 0.251 local terms energy: -124.415490 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -369.472394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.472394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.472394 (E_RNA) where: Base-Base interactions energy: -254.956 where: short stacking energy: -109.306 Base-Backbone interact. energy: -0.033 local terms energy: -114.483314 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -346.389112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.389112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.389112 (E_RNA) where: Base-Base interactions energy: -230.266 where: short stacking energy: -96.380 Base-Backbone interact. energy: -1.607 local terms energy: -114.515580 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -335.075078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.075078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.075078 (E_RNA) where: Base-Base interactions energy: -234.291 where: short stacking energy: -97.005 Base-Backbone interact. energy: 1.401 local terms energy: -102.184668 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -315.243727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.243727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.243727 (E_RNA) where: Base-Base interactions energy: -211.549 where: short stacking energy: -98.589 Base-Backbone interact. energy: -0.217 local terms energy: -103.477979 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -24.322 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: 301 Temperature: 1.200000 Total energy: -245.196969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.196969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.196969 (E_RNA) where: Base-Base interactions energy: -145.260 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.132 local terms energy: -99.804825 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -236.622787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.622787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.622787 (E_RNA) where: Base-Base interactions energy: -140.347 where: short stacking energy: -59.563 Base-Backbone interact. energy: -0.177 local terms energy: -96.098842 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -129.563612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.563612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.563612 (E_RNA) where: Base-Base interactions energy: -56.624 where: short stacking energy: -47.902 Base-Backbone interact. energy: 0.162 local terms energy: -73.101368 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -105.099720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.099720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.099720 (E_RNA) where: Base-Base interactions energy: -37.040 where: short stacking energy: -34.636 Base-Backbone interact. energy: -0.465 local terms energy: -67.595149 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -392.088795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.088795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.088795 (E_RNA) where: Base-Base interactions energy: -270.440 where: short stacking energy: -124.149 Base-Backbone interact. energy: -0.507 local terms energy: -121.142256 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -39.492 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -388.692695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.692695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.692695 (E_RNA) where: Base-Base interactions energy: -265.495 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.001 local terms energy: -123.196417 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -378.906032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.906032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.906032 (E_RNA) where: Base-Base interactions energy: -256.720 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.100 local terms energy: -122.085703 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -36.752 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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -338.217416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.217416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.217416 (E_RNA) where: Base-Base interactions energy: -225.575 where: short stacking energy: -89.587 Base-Backbone interact. energy: -0.054 local terms energy: -112.589018 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -26.462 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -317.349602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.349602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.349602 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.105 local terms energy: -108.303463 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -318.406419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.406419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.406419 (E_RNA) where: Base-Base interactions energy: -217.757 where: short stacking energy: -78.738 Base-Backbone interact. energy: -0.254 local terms energy: -100.396032 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -234.550942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.550942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.550942 (E_RNA) where: Base-Base interactions energy: -152.435 where: short stacking energy: -51.929 Base-Backbone interact. energy: -0.656 local terms energy: -81.460105 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -228.389652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.389652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.389652 (E_RNA) where: Base-Base interactions energy: -138.598 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.280 local terms energy: -89.511351 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -158.397002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.397002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.397002 (E_RNA) where: Base-Base interactions energy: -81.027 where: short stacking energy: -50.223 Base-Backbone interact. energy: -0.903 local terms energy: -76.467013 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -110.503415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.503415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.503415 (E_RNA) where: Base-Base interactions energy: -41.301 where: short stacking energy: -40.922 Base-Backbone interact. energy: 0.169 local terms energy: -69.371372 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -390.965937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.965937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.965937 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.029 local terms energy: -124.699440 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -378.606346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.606346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.606346 (E_RNA) where: Base-Base interactions energy: -256.843 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.075 local terms energy: -121.688769 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -371.536152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.536152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.536152 (E_RNA) where: Base-Base interactions energy: -252.390 where: short stacking energy: -98.562 Base-Backbone interact. energy: -0.388 local terms energy: -118.758494 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -328.070147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.070147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.070147 (E_RNA) where: Base-Base interactions energy: -212.338 where: short stacking energy: -102.675 Base-Backbone interact. energy: -0.275 local terms energy: -115.456828 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -32.984 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -318.273330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.273330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.273330 (E_RNA) where: Base-Base interactions energy: -221.609 where: short stacking energy: -90.686 Base-Backbone interact. energy: -0.404 local terms energy: -96.260466 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -23.738 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: 303 Temperature: 1.150000 Total energy: -288.367037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.367037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.367037 (E_RNA) where: Base-Base interactions energy: -193.317 where: short stacking energy: -76.211 Base-Backbone interact. energy: -0.361 local terms energy: -94.688966 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -284.756229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.756229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.756229 (E_RNA) where: Base-Base interactions energy: -192.644 where: short stacking energy: -75.009 Base-Backbone interact. energy: -0.497 local terms energy: -91.614777 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -226.605175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.605175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.605175 (E_RNA) where: Base-Base interactions energy: -135.207 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.013 local terms energy: -91.385685 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -19.201 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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -104.179219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.179219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.179219 (E_RNA) where: Base-Base interactions energy: -32.976 where: short stacking energy: -30.463 Base-Backbone interact. energy: 3.395 local terms energy: -74.598062 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -117.718833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.718833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.718833 (E_RNA) where: Base-Base interactions energy: -49.957 where: short stacking energy: -36.516 Base-Backbone interact. energy: -0.451 local terms energy: -67.311225 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -401.650889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.650889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.650889 (E_RNA) where: Base-Base interactions energy: -273.577 where: short stacking energy: -129.331 Base-Backbone interact. energy: -0.016 local terms energy: -128.058426 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -395.567598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.567598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.567598 (E_RNA) where: Base-Base interactions energy: -266.838 where: short stacking energy: -112.563 Base-Backbone interact. energy: 0.139 local terms energy: -128.868684 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -368.845671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.845671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.845671 (E_RNA) where: Base-Base interactions energy: -255.024 where: short stacking energy: -101.205 Base-Backbone interact. energy: -0.020 local terms energy: -113.801911 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -34.279 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -319.274224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.274224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.274224 (E_RNA) where: Base-Base interactions energy: -214.429 where: short stacking energy: -98.479 Base-Backbone interact. energy: -0.469 local terms energy: -104.375980 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -320.786001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.786001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.786001 (E_RNA) where: Base-Base interactions energy: -207.388 where: short stacking energy: -82.422 Base-Backbone interact. energy: -2.054 local terms energy: -111.344711 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -295.406095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.406095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.406095 (E_RNA) where: Base-Base interactions energy: -202.056 where: short stacking energy: -81.123 Base-Backbone interact. energy: -0.270 local terms energy: -93.079881 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -266.842771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.842771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.842771 (E_RNA) where: Base-Base interactions energy: -180.951 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.187 local terms energy: -85.705095 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -19.201 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -210.873218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.873218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.873218 (E_RNA) where: Base-Base interactions energy: -139.065 where: short stacking energy: -69.625 Base-Backbone interact. energy: -0.296 local terms energy: -71.512784 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -108.610529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.610529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.610529 (E_RNA) where: Base-Base interactions energy: -47.882 where: short stacking energy: -29.758 Base-Backbone interact. energy: -1.274 local terms energy: -59.454270 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: 4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -112.086051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.086051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.086051 (E_RNA) where: Base-Base interactions energy: -54.389 where: short stacking energy: -41.069 Base-Backbone interact. energy: 1.109 local terms energy: -58.805816 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -9.075 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -395.627256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.627256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.627256 (E_RNA) where: Base-Base interactions energy: -267.273 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.061 local terms energy: -128.294048 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -39.324 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: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -389.242179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.242179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.242179 (E_RNA) where: Base-Base interactions energy: -260.318 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.291 local terms energy: -128.632697 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -386.374525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.374525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.374525 (E_RNA) where: Base-Base interactions energy: -261.423 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.442 local terms energy: -124.508765 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -332.389271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.389271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.389271 (E_RNA) where: Base-Base interactions energy: -217.256 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.006 local terms energy: -115.126768 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -325.959475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.959475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.959475 (E_RNA) where: Base-Base interactions energy: -215.384 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.104 local terms energy: -110.471254 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -289.852272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.852272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.852272 (E_RNA) where: Base-Base interactions energy: -193.587 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.235 local terms energy: -96.029740 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -274.392744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.392744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.392744 (E_RNA) where: Base-Base interactions energy: -177.063 where: short stacking energy: -74.880 Base-Backbone interact. energy: -0.897 local terms energy: -96.432786 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -20.307 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -244.397263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.397263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.397263 (E_RNA) where: Base-Base interactions energy: -144.469 where: short stacking energy: -66.033 Base-Backbone interact. energy: -1.076 local terms energy: -98.851993 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -112.679348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.679348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.679348 (E_RNA) where: Base-Base interactions energy: -44.019 where: short stacking energy: -35.788 Base-Backbone interact. energy: -0.757 local terms energy: -67.903328 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -110.666218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.666218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.666218 (E_RNA) where: Base-Base interactions energy: -38.185 where: short stacking energy: -37.954 Base-Backbone interact. energy: -0.182 local terms energy: -72.299491 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -398.324312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.324312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.324312 (E_RNA) where: Base-Base interactions energy: -275.461 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.005 local terms energy: -122.858985 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -386.818636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.818636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.818636 (E_RNA) where: Base-Base interactions energy: -254.409 where: short stacking energy: -114.986 Base-Backbone interact. energy: -0.001 local terms energy: -132.408525 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -381.747839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.747839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.747839 (E_RNA) where: Base-Base interactions energy: -259.858 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.083 local terms energy: -121.807447 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -33.019 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: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -338.610893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.610893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.610893 (E_RNA) where: Base-Base interactions energy: -239.493 where: short stacking energy: -103.983 Base-Backbone interact. energy: -0.090 local terms energy: -99.027545 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -325.184682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.184682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.184682 (E_RNA) where: Base-Base interactions energy: -214.160 where: short stacking energy: -96.390 Base-Backbone interact. energy: -1.201 local terms energy: -109.823642 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -29.708 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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -318.583419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.583419 (E_RNA) where: Base-Base interactions energy: -224.403 where: short stacking energy: -87.838 Base-Backbone interact. energy: -0.281 local terms energy: -93.899418 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -289.269123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.269123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.269123 (E_RNA) where: Base-Base interactions energy: -183.764 where: short stacking energy: -74.998 Base-Backbone interact. energy: -0.100 local terms energy: -105.405589 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -13.712 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -225.115778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.115778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.115778 (E_RNA) where: Base-Base interactions energy: -131.750 where: short stacking energy: -58.638 Base-Backbone interact. energy: -0.147 local terms energy: -93.219004 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -120.075726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.075726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.075726 (E_RNA) where: Base-Base interactions energy: -50.567 where: short stacking energy: -45.522 Base-Backbone interact. energy: 0.847 local terms energy: -70.355694 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -102.896313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.896313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.896313 (E_RNA) where: Base-Base interactions energy: -35.387 where: short stacking energy: -34.612 Base-Backbone interact. energy: -0.165 local terms energy: -67.344215 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -401.586658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.586658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.586658 (E_RNA) where: Base-Base interactions energy: -273.827 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.157 local terms energy: -127.603198 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -380.606107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.606107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.606107 (E_RNA) where: Base-Base interactions energy: -260.523 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.243 local terms energy: -119.839454 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -32.622 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: 307 Temperature: 1.000000 Total energy: -387.398705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.398705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.398705 (E_RNA) where: Base-Base interactions energy: -265.838 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.577 local terms energy: -120.983629 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -342.580678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.580678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.580678 (E_RNA) where: Base-Base interactions energy: -230.406 where: short stacking energy: -94.671 Base-Backbone interact. energy: -0.084 local terms energy: -112.090621 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -321.031571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.031571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.031571 (E_RNA) where: Base-Base interactions energy: -207.495 where: short stacking energy: -91.653 Base-Backbone interact. energy: -0.064 local terms energy: -113.471881 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -321.239672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.239672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.239672 (E_RNA) where: Base-Base interactions energy: -217.882 where: short stacking energy: -85.160 Base-Backbone interact. energy: -0.157 local terms energy: -103.200738 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -24.832 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: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -286.587302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.587302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.587302 (E_RNA) where: Base-Base interactions energy: -185.251 where: short stacking energy: -84.807 Base-Backbone interact. energy: -0.181 local terms energy: -101.154722 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -250.010777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.010777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.010777 (E_RNA) where: Base-Base interactions energy: -163.116 where: short stacking energy: -67.623 Base-Backbone interact. energy: -0.439 local terms energy: -86.456351 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -113.066460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.066460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.066460 (E_RNA) where: Base-Base interactions energy: -48.340 where: short stacking energy: -28.463 Base-Backbone interact. energy: 0.058 local terms energy: -64.783819 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: 5.729 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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -110.682387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.682387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.682387 (E_RNA) where: Base-Base interactions energy: -42.109 where: short stacking energy: -40.703 Base-Backbone interact. energy: -1.591 local terms energy: -66.981817 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -394.580655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.580655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580655 (E_RNA) where: Base-Base interactions energy: -270.298 where: short stacking energy: -122.530 Base-Backbone interact. energy: -0.055 local terms energy: -124.227218 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -35.056 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: 308 Temperature: 0.950000 Total energy: -381.251596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.251596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251596 (E_RNA) where: Base-Base interactions energy: -263.314 where: short stacking energy: -108.878 Base-Backbone interact. energy: -0.015 local terms energy: -117.923010 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -346.484608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.484608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.484608 (E_RNA) where: Base-Base interactions energy: -232.286 where: short stacking energy: -105.405 Base-Backbone interact. energy: -0.778 local terms energy: -113.420519 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -375.112919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.112919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.112919 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.021 local terms energy: -122.100365 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -343.437761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.437761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.437761 (E_RNA) where: Base-Base interactions energy: -229.768 where: short stacking energy: -103.371 Base-Backbone interact. energy: -0.472 local terms energy: -113.197817 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -314.121162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.121162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.121162 (E_RNA) where: Base-Base interactions energy: -216.829 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.015 local terms energy: -97.276904 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -299.652230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.652230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.652230 (E_RNA) where: Base-Base interactions energy: -206.458 where: short stacking energy: -83.928 Base-Backbone interact. energy: 2.201 local terms energy: -95.395245 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -19.949 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -293.719823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.719823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.719823 (E_RNA) where: Base-Base interactions energy: -195.391 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.460 local terms energy: -97.869308 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -113.064189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.064189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.064189 (E_RNA) where: Base-Base interactions energy: -33.468 where: short stacking energy: -30.057 Base-Backbone interact. energy: -0.105 local terms energy: -79.491327 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -116.966587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.966587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.966587 (E_RNA) where: Base-Base interactions energy: -37.751 where: short stacking energy: -31.427 Base-Backbone interact. energy: 1.283 local terms energy: -80.498661 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -10.334 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -392.643673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.643673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.643673 (E_RNA) where: Base-Base interactions energy: -260.527 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.357 local terms energy: -131.759353 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -34.532 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -334.137329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.137329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.137329 (E_RNA) where: Base-Base interactions energy: -226.090 where: short stacking energy: -95.316 Base-Backbone interact. energy: -1.031 local terms energy: -107.015767 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -377.960026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.960026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960026 (E_RNA) where: Base-Base interactions energy: -264.582 where: short stacking energy: -118.190 Base-Backbone interact. energy: -1.022 local terms energy: -112.355765 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -366.888173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.888173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.888173 (E_RNA) where: Base-Base interactions energy: -247.655 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.072 local terms energy: -119.160306 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -340.668422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.668422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.668422 (E_RNA) where: Base-Base interactions energy: -231.693 where: short stacking energy: -97.877 Base-Backbone interact. energy: -0.403 local terms energy: -108.572658 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -314.583836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.583836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.583836 (E_RNA) where: Base-Base interactions energy: -207.719 where: short stacking energy: -88.580 Base-Backbone interact. energy: -0.188 local terms energy: -106.676008 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -279.859249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.859249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.859249 (E_RNA) where: Base-Base interactions energy: -183.921 where: short stacking energy: -83.383 Base-Backbone interact. energy: -0.038 local terms energy: -95.900327 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -20.934 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -282.659985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.659985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.659985 (E_RNA) where: Base-Base interactions energy: -180.817 where: short stacking energy: -92.503 Base-Backbone interact. energy: 0.227 local terms energy: -102.070087 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -107.166539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.166539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.166539 (E_RNA) where: Base-Base interactions energy: -50.535 where: short stacking energy: -40.383 Base-Backbone interact. energy: -0.820 local terms energy: -55.811915 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -5.995 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: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -114.533473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.533473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.533473 (E_RNA) where: Base-Base interactions energy: -46.758 where: short stacking energy: -18.969 Base-Backbone interact. energy: -0.216 local terms energy: -67.559105 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: 6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -398.853016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.853016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.853016 (E_RNA) where: Base-Base interactions energy: -268.058 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.146 local terms energy: -130.648959 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -357.680489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.680489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.680489 (E_RNA) where: Base-Base interactions energy: -240.736 where: short stacking energy: -101.488 Base-Backbone interact. energy: -0.097 local terms energy: -116.847227 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -367.356506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.356506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.356506 (E_RNA) where: Base-Base interactions energy: -251.452 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.608 local terms energy: -115.296997 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -30.298 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -371.875435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.875435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.875435 (E_RNA) where: Base-Base interactions energy: -255.554 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.177 local terms energy: -116.144754 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -321.760026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.760026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.760026 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -89.625 Base-Backbone interact. energy: -1.627 local terms energy: -112.612369 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -318.765518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.765518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.765518 (E_RNA) where: Base-Base interactions energy: -221.041 where: short stacking energy: -93.453 Base-Backbone interact. energy: -0.247 local terms energy: -97.477342 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -297.722776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.722776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.722776 (E_RNA) where: Base-Base interactions energy: -215.133 where: short stacking energy: -86.520 Base-Backbone interact. energy: -0.486 local terms energy: -82.104124 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -20.462 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: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -270.270501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.270501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.270501 (E_RNA) where: Base-Base interactions energy: -178.589 where: short stacking energy: -73.883 Base-Backbone interact. energy: 3.516 local terms energy: -95.197933 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -122.135225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.135225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.135225 (E_RNA) where: Base-Base interactions energy: -55.098 where: short stacking energy: -36.269 Base-Backbone interact. energy: 1.268 local terms energy: -68.305599 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -117.595505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.595505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.595505 (E_RNA) where: Base-Base interactions energy: -44.899 where: short stacking energy: -37.653 Base-Backbone interact. energy: -0.095 local terms energy: -72.601307 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -396.121507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.121507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.121507 (E_RNA) where: Base-Base interactions energy: -270.685 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.099 local terms energy: -125.336643 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -390.568547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.568547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.568547 (E_RNA) where: Base-Base interactions energy: -259.740 where: short stacking energy: -119.739 Base-Backbone interact. energy: -0.579 local terms energy: -130.249229 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -35.565 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -356.366622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.366622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.366622 (E_RNA) where: Base-Base interactions energy: -237.663 where: short stacking energy: -100.193 Base-Backbone interact. energy: -0.119 local terms energy: -118.585065 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -365.468202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.468202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.468202 (E_RNA) where: Base-Base interactions energy: -245.231 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.602 local terms energy: -119.635119 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -339.815109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.815109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.815109 (E_RNA) where: Base-Base interactions energy: -224.986 where: short stacking energy: -97.038 Base-Backbone interact. energy: -0.086 local terms energy: -114.742749 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -27.357 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: 311 Temperature: 1.150000 Total energy: -346.589401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.589401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.589401 (E_RNA) where: Base-Base interactions energy: -241.166 where: short stacking energy: -92.949 Base-Backbone interact. energy: -0.604 local terms energy: -104.819767 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -291.748299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.748299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.748299 (E_RNA) where: Base-Base interactions energy: -195.827 where: short stacking energy: -78.926 Base-Backbone interact. energy: -0.328 local terms energy: -95.592498 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -213.893981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.893981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.893981 (E_RNA) where: Base-Base interactions energy: -122.564 where: short stacking energy: -58.705 Base-Backbone interact. energy: 0.950 local terms energy: -92.280000 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -114.313050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.313050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.313050 (E_RNA) where: Base-Base interactions energy: -44.436 where: short stacking energy: -44.436 Base-Backbone interact. energy: 1.553 local terms energy: -71.430563 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -111.893793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.893793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.893793 (E_RNA) where: Base-Base interactions energy: -45.683 where: short stacking energy: -44.189 Base-Backbone interact. energy: -0.182 local terms energy: -66.028309 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -394.258999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.258999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.258999 (E_RNA) where: Base-Base interactions energy: -268.024 where: short stacking energy: -121.843 Base-Backbone interact. energy: -0.554 local terms energy: -125.681185 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -386.193378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.193378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.193378 (E_RNA) where: Base-Base interactions energy: -265.512 where: short stacking energy: -119.177 Base-Backbone interact. energy: -0.003 local terms energy: -120.677953 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -378.182961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.182961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.182961 (E_RNA) where: Base-Base interactions energy: -258.322 where: short stacking energy: -119.798 Base-Backbone interact. energy: -0.960 local terms energy: -118.901196 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -350.251296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.251296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.251296 (E_RNA) where: Base-Base interactions energy: -237.426 where: short stacking energy: -107.525 Base-Backbone interact. energy: -0.502 local terms energy: -112.322855 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -29.377 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -341.706023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.706023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.706023 (E_RNA) where: Base-Base interactions energy: -225.717 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.279 local terms energy: -115.710064 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -325.188061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.188061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.188061 (E_RNA) where: Base-Base interactions energy: -216.484 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.206 local terms energy: -108.497647 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -28.399 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: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -319.640767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.640767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.640767 (E_RNA) where: Base-Base interactions energy: -213.968 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.304 local terms energy: -105.368488 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -28.060 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: 312 Temperature: 1.250000 Total energy: -234.613028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.613028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.613028 (E_RNA) where: Base-Base interactions energy: -132.684 where: short stacking energy: -56.939 Base-Backbone interact. energy: -0.075 local terms energy: -101.854265 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -16.724 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -119.471188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.471188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.471188 (E_RNA) where: Base-Base interactions energy: -45.208 where: short stacking energy: -30.840 Base-Backbone interact. energy: -0.679 local terms energy: -73.584285 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: 1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -114.739413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.739413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.739413 (E_RNA) where: Base-Base interactions energy: -45.715 where: short stacking energy: -38.185 Base-Backbone interact. energy: 0.008 local terms energy: -69.032905 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -12.681 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -387.820739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.820739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.820739 (E_RNA) where: Base-Base interactions energy: -258.784 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.236 local terms energy: -128.801010 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -392.009847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.009847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.009847 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -118.707 Base-Backbone interact. energy: -2.412 local terms energy: -126.737806 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -385.657858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.657858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.657858 (E_RNA) where: Base-Base interactions energy: -259.987 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.006 local terms energy: -125.664860 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -341.035479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.035479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.035479 (E_RNA) where: Base-Base interactions energy: -229.751 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.730 local terms energy: -110.554132 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -336.139379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.139379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.139379 (E_RNA) where: Base-Base interactions energy: -220.386 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.421 local terms energy: -115.332954 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -316.393081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.393081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.393081 (E_RNA) where: Base-Base interactions energy: -214.351 where: short stacking energy: -85.719 Base-Backbone interact. energy: -0.005 local terms energy: -102.036257 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -319.119286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.119286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.119286 (E_RNA) where: Base-Base interactions energy: -217.765 where: short stacking energy: -94.929 Base-Backbone interact. energy: 2.219 local terms energy: -103.572497 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -209.347823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.347823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.347823 (E_RNA) where: Base-Base interactions energy: -130.745 where: short stacking energy: -58.875 Base-Backbone interact. energy: -0.493 local terms energy: -78.109138 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -114.975568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.975568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.975568 (E_RNA) where: Base-Base interactions energy: -47.537 where: short stacking energy: -34.751 Base-Backbone interact. energy: -0.764 local terms energy: -66.674185 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -7.685 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -106.875308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.875308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.875308 (E_RNA) where: Base-Base interactions energy: -46.673 where: short stacking energy: -34.828 Base-Backbone interact. energy: 0.860 local terms energy: -61.062762 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: 0.028 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: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -393.980724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.980724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.980724 (E_RNA) where: Base-Base interactions energy: -266.954 where: short stacking energy: -122.353 Base-Backbone interact. energy: -0.025 local terms energy: -127.002077 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -384.066551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.066551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.066551 (E_RNA) where: Base-Base interactions energy: -260.076 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.003 local terms energy: -123.987380 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -375.078194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.078194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.078194 (E_RNA) where: Base-Base interactions energy: -255.840 where: short stacking energy: -112.110 Base-Backbone interact. energy: -0.137 local terms energy: -119.101597 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -330.771894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.771894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.771894 (E_RNA) where: Base-Base interactions energy: -214.736 where: short stacking energy: -93.927 Base-Backbone interact. energy: -0.044 local terms energy: -115.991748 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -336.390023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.390023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.390023 (E_RNA) where: Base-Base interactions energy: -223.589 where: short stacking energy: -100.886 Base-Backbone interact. energy: -0.283 local terms energy: -112.518058 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -298.492700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.492700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.492700 (E_RNA) where: Base-Base interactions energy: -202.556 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.037 local terms energy: -95.899888 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -318.364679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.364679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.364679 (E_RNA) where: Base-Base interactions energy: -224.128 where: short stacking energy: -95.370 Base-Backbone interact. energy: -0.178 local terms energy: -94.058169 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -271.482738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.482738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.482738 (E_RNA) where: Base-Base interactions energy: -176.198 where: short stacking energy: -75.909 Base-Backbone interact. energy: -1.131 local terms energy: -94.153923 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -20.418 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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -118.320732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.320732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.320732 (E_RNA) where: Base-Base interactions energy: -49.917 where: short stacking energy: -49.917 Base-Backbone interact. energy: -0.147 local terms energy: -68.256950 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -101.093376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.093376 (E_RNA) where: Base-Base interactions energy: -40.148 where: short stacking energy: -35.418 Base-Backbone interact. energy: 1.991 local terms energy: -62.936248 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -0.349 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: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -394.067724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.067724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.067724 (E_RNA) where: Base-Base interactions energy: -264.505 where: short stacking energy: -126.605 Base-Backbone interact. energy: -0.142 local terms energy: -129.420669 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -382.814743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.814743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814743 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -116.006 Base-Backbone interact. energy: -0.613 local terms energy: -120.158106 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -36.576 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -382.927338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.927338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.927338 (E_RNA) where: Base-Base interactions energy: -260.630 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.002 local terms energy: -122.295539 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -36.502 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -332.990595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.990595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.990595 (E_RNA) where: Base-Base interactions energy: -222.215 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.008 local terms energy: -110.767062 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -29.039 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -332.730574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.730574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.730574 (E_RNA) where: Base-Base interactions energy: -225.243 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.249 local terms energy: -107.238948 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -304.879967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.879967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.879967 (E_RNA) where: Base-Base interactions energy: -203.135 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.262 local terms energy: -101.482652 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -309.580001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.580001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.580001 (E_RNA) where: Base-Base interactions energy: -219.145 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.223 local terms energy: -90.212064 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -252.866392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.866392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.866392 (E_RNA) where: Base-Base interactions energy: -161.400 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.054 local terms energy: -91.413263 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -122.767076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.767076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.767076 (E_RNA) where: Base-Base interactions energy: -43.097 where: short stacking energy: -40.481 Base-Backbone interact. energy: 0.297 local terms energy: -79.967332 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -103.839672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.839672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.839672 (E_RNA) where: Base-Base interactions energy: -27.678 where: short stacking energy: -22.307 Base-Backbone interact. energy: 2.415 local terms energy: -78.576716 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -3.805 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -393.137606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.137606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.137606 (E_RNA) where: Base-Base interactions energy: -266.470 where: short stacking energy: -123.791 Base-Backbone interact. energy: -0.015 local terms energy: -126.653033 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -392.764034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.764034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.764034 (E_RNA) where: Base-Base interactions energy: -265.999 where: short stacking energy: -122.291 Base-Backbone interact. energy: -0.362 local terms energy: -126.402798 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -372.743763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.743763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.743763 (E_RNA) where: Base-Base interactions energy: -253.333 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.010 local terms energy: -119.400921 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -330.060432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.060432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.060432 (E_RNA) where: Base-Base interactions energy: -221.354 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.393 local terms energy: -108.313725 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -366.591796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.591796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.591796 (E_RNA) where: Base-Base interactions energy: -246.553 where: short stacking energy: -112.097 Base-Backbone interact. energy: -0.787 local terms energy: -119.252264 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -33.503 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -310.935409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.935409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.935409 (E_RNA) where: Base-Base interactions energy: -214.572 where: short stacking energy: -92.799 Base-Backbone interact. energy: -0.048 local terms energy: -96.315864 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -244.133604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.133604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.133604 (E_RNA) where: Base-Base interactions energy: -155.454 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.266 local terms energy: -88.413553 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -15.495 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -298.796579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.796579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.796579 (E_RNA) where: Base-Base interactions energy: -205.601 where: short stacking energy: -82.320 Base-Backbone interact. energy: 0.348 local terms energy: -93.543061 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -20.287 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: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -114.111242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.111242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.111242 (E_RNA) where: Base-Base interactions energy: -44.184 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.242 local terms energy: -69.684919 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -11.169 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -107.041766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.041766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.041766 (E_RNA) where: Base-Base interactions energy: -40.895 where: short stacking energy: -28.824 Base-Backbone interact. energy: -0.190 local terms energy: -65.956850 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -390.694700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.694700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.694700 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -122.343 Base-Backbone interact. energy: -0.018 local terms energy: -121.630003 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -38.845 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -385.597120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.597120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.597120 (E_RNA) where: Base-Base interactions energy: -266.730 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.449 local terms energy: -118.418131 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -32.971 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -384.732029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732029 (E_RNA) where: Base-Base interactions energy: -255.749 where: short stacking energy: -124.115 Base-Backbone interact. energy: -0.164 local terms energy: -128.819412 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -366.108570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.108570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.108570 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -106.847 Base-Backbone interact. energy: -0.002 local terms energy: -109.811287 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -35.533 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -337.283672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.283672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.283672 (E_RNA) where: Base-Base interactions energy: -219.704 where: short stacking energy: -101.013 Base-Backbone interact. energy: -0.087 local terms energy: -117.492500 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -30.310 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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -302.353936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.353936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.353936 (E_RNA) where: Base-Base interactions energy: -206.622 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.153 local terms energy: -95.578681 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -8.569 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -235.158144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.158144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.158144 (E_RNA) where: Base-Base interactions energy: -153.528 where: short stacking energy: -52.963 Base-Backbone interact. energy: -0.228 local terms energy: -81.401674 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -285.334401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.334401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.334401 (E_RNA) where: Base-Base interactions energy: -194.741 where: short stacking energy: -78.334 Base-Backbone interact. energy: -0.039 local terms energy: -90.554555 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -115.526795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.526795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.526795 (E_RNA) where: Base-Base interactions energy: -37.037 where: short stacking energy: -25.523 Base-Backbone interact. energy: -0.753 local terms energy: -77.736740 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -118.651097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.651097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.651097 (E_RNA) where: Base-Base interactions energy: -55.044 where: short stacking energy: -42.232 Base-Backbone interact. energy: 0.137 local terms energy: -63.743585 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -396.142774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.142774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.142774 (E_RNA) where: Base-Base interactions energy: -273.274 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.293 local terms energy: -122.575953 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -389.349592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.349592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349592 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.001 local terms energy: -123.794776 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -386.180407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.180407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.180407 (E_RNA) where: Base-Base interactions energy: -269.215 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.062 local terms energy: -116.903670 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -35.151 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -367.050124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.050124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.050124 (E_RNA) where: Base-Base interactions energy: -243.569 where: short stacking energy: -106.347 Base-Backbone interact. energy: -0.632 local terms energy: -122.849322 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -328.529229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.529229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.529229 (E_RNA) where: Base-Base interactions energy: -218.260 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.412 local terms energy: -109.857120 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -319.338432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.338432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.338432 (E_RNA) where: Base-Base interactions energy: -219.015 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.185 local terms energy: -100.139241 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -315.648392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.648392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.648392 (E_RNA) where: Base-Base interactions energy: -216.810 where: short stacking energy: -76.881 Base-Backbone interact. energy: -0.346 local terms energy: -98.492729 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -234.350294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.350294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.350294 (E_RNA) where: Base-Base interactions energy: -144.145 where: short stacking energy: -73.343 Base-Backbone interact. energy: -1.865 local terms energy: -88.341000 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -111.507712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.507712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.507712 (E_RNA) where: Base-Base interactions energy: -45.969 where: short stacking energy: -43.377 Base-Backbone interact. energy: 1.384 local terms energy: -66.922644 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -111.206042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.206042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.206042 (E_RNA) where: Base-Base interactions energy: -38.116 where: short stacking energy: -32.778 Base-Backbone interact. energy: 0.662 local terms energy: -73.752186 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -392.513208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.513208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.513208 (E_RNA) where: Base-Base interactions energy: -266.503 where: short stacking energy: -124.311 Base-Backbone interact. energy: -0.593 local terms energy: -125.416646 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -383.880059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.880059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.880059 (E_RNA) where: Base-Base interactions energy: -265.240 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.734 local terms energy: -117.905611 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -380.251790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.251790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.251790 (E_RNA) where: Base-Base interactions energy: -265.758 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.025 local terms energy: -114.469075 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -388.462827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.462827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.462827 (E_RNA) where: Base-Base interactions energy: -260.787 where: short stacking energy: -116.128 Base-Backbone interact. energy: 0.162 local terms energy: -127.837821 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -33.245 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -333.497524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.497524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.497524 (E_RNA) where: Base-Base interactions energy: -212.991 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.678 local terms energy: -119.829258 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -27.480 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: 319 Temperature: 1.150000 Total energy: -307.971082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.971082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.971082 (E_RNA) where: Base-Base interactions energy: -210.734 where: short stacking energy: -80.535 Base-Backbone interact. energy: -1.282 local terms energy: -95.954805 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -24.166 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -304.875840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.875840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.875840 (E_RNA) where: Base-Base interactions energy: -203.455 where: short stacking energy: -72.501 Base-Backbone interact. energy: -0.312 local terms energy: -101.108848 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -21.652 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: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -228.110582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.110582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.110582 (E_RNA) where: Base-Base interactions energy: -142.888 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.277 local terms energy: -84.945377 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -14.502 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: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -118.138801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.138801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.138801 (E_RNA) where: Base-Base interactions energy: -49.706 where: short stacking energy: -41.434 Base-Backbone interact. energy: -0.290 local terms energy: -68.142811 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -118.370667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.370667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.370667 (E_RNA) where: Base-Base interactions energy: -51.376 where: short stacking energy: -29.670 Base-Backbone interact. energy: -0.894 local terms energy: -66.100690 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -9.626 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: 320 Temperature: 0.900000 Total energy: -379.946153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.946153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.946153 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.392 local terms energy: -128.635956 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -373.808192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.808192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.808192 (E_RNA) where: Base-Base interactions energy: -252.626 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.005 local terms energy: -121.177201 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -32.313 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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -386.139208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.139208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.139208 (E_RNA) where: Base-Base interactions energy: -263.865 where: short stacking energy: -125.644 Base-Backbone interact. energy: -0.019 local terms energy: -122.255076 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -39.591 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -372.870352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.870352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.870352 (E_RNA) where: Base-Base interactions energy: -263.542 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.594 local terms energy: -108.734598 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -333.332317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.332317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.332317 (E_RNA) where: Base-Base interactions energy: -234.932 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.166 local terms energy: -98.234342 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -319.651086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.651086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.651086 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.123 local terms energy: -98.919986 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -326.566867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.566867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.566867 (E_RNA) where: Base-Base interactions energy: -222.403 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.029 local terms energy: -104.134072 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -177.463244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.463244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.463244 (E_RNA) where: Base-Base interactions energy: -97.745 where: short stacking energy: -46.954 Base-Backbone interact. energy: -0.630 local terms energy: -79.088738 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -15.150 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -143.692161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.692161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.692161 (E_RNA) where: Base-Base interactions energy: -74.941 where: short stacking energy: -42.987 Base-Backbone interact. energy: 1.088 local terms energy: -69.839877 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -111.386216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.386216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.386216 (E_RNA) where: Base-Base interactions energy: -39.800 where: short stacking energy: -39.730 Base-Backbone interact. energy: -0.346 local terms energy: -71.240575 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -0.898 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: 321 Temperature: 0.900000 Total energy: -379.694379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.694379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.694379 (E_RNA) where: Base-Base interactions energy: -258.653 where: short stacking energy: -120.269 Base-Backbone interact. energy: -0.168 local terms energy: -120.874152 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -36.783 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -383.857368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.857368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.857368 (E_RNA) where: Base-Base interactions energy: -266.181 where: short stacking energy: -113.448 Base-Backbone interact. energy: -0.709 local terms energy: -116.967761 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -383.261747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.261747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.261747 (E_RNA) where: Base-Base interactions energy: -260.796 where: short stacking energy: -121.894 Base-Backbone interact. energy: -0.775 local terms energy: -121.690588 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -369.633406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.633406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.633406 (E_RNA) where: Base-Base interactions energy: -253.830 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.079 local terms energy: -115.724472 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -327.075807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.075807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.075807 (E_RNA) where: Base-Base interactions energy: -215.390 where: short stacking energy: -92.767 Base-Backbone interact. energy: -0.109 local terms energy: -111.576391 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -23.867 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -327.426484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.426484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.426484 (E_RNA) where: Base-Base interactions energy: -226.654 where: short stacking energy: -91.265 Base-Backbone interact. energy: -0.484 local terms energy: -100.288125 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -29.622 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: 321 Temperature: 1.200000 Total energy: -303.697679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.697679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.697679 (E_RNA) where: Base-Base interactions energy: -207.103 where: short stacking energy: -83.674 Base-Backbone interact. energy: 2.203 local terms energy: -98.797680 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -26.596 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -192.418871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.418871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.418871 (E_RNA) where: Base-Base interactions energy: -121.775 where: short stacking energy: -52.395 Base-Backbone interact. energy: 0.296 local terms energy: -70.940523 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -118.161692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.161692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.161692 (E_RNA) where: Base-Base interactions energy: -51.565 where: short stacking energy: -41.205 Base-Backbone interact. energy: -0.369 local terms energy: -66.227724 where: bonds (distance) C4'-P energy: -8.419 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -111.118155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.118155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.118155 (E_RNA) where: Base-Base interactions energy: -36.316 where: short stacking energy: -36.316 Base-Backbone interact. energy: -0.187 local terms energy: -74.615551 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -392.866425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.866425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.866425 (E_RNA) where: Base-Base interactions energy: -265.214 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.061 local terms energy: -127.591629 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -381.105336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.105336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.105336 (E_RNA) where: Base-Base interactions energy: -258.277 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.220 local terms energy: -122.608772 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -378.997621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.997621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.997621 (E_RNA) where: Base-Base interactions energy: -257.308 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.002 local terms energy: -121.687352 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -34.088 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -364.320061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.320061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320061 (E_RNA) where: Base-Base interactions energy: -243.101 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.587 local terms energy: -120.631861 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -326.237153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.237153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.237153 (E_RNA) where: Base-Base interactions energy: -223.581 where: short stacking energy: -83.995 Base-Backbone interact. energy: 0.573 local terms energy: -103.228792 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -322.600471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.600471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.600471 (E_RNA) where: Base-Base interactions energy: -214.956 where: short stacking energy: -83.832 Base-Backbone interact. energy: -0.262 local terms energy: -107.382608 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -328.285812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.285812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.285812 (E_RNA) where: Base-Base interactions energy: -223.402 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.667 local terms energy: -104.217253 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -185.213357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.213357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.213357 (E_RNA) where: Base-Base interactions energy: -97.248 where: short stacking energy: -51.292 Base-Backbone interact. energy: 0.619 local terms energy: -88.585233 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -10.132 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -113.337956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.337956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.337956 (E_RNA) where: Base-Base interactions energy: -47.883 where: short stacking energy: -40.948 Base-Backbone interact. energy: -0.775 local terms energy: -64.679465 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -11.637 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -108.078765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.078765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.078765 (E_RNA) where: Base-Base interactions energy: -32.133 where: short stacking energy: -33.133 Base-Backbone interact. energy: -0.506 local terms energy: -75.439098 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -2.878 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: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -394.053973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.053973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.053973 (E_RNA) where: Base-Base interactions energy: -263.898 where: short stacking energy: -115.920 Base-Backbone interact. energy: -0.721 local terms energy: -129.435186 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -373.407832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.407832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.407832 (E_RNA) where: Base-Base interactions energy: -249.794 where: short stacking energy: -108.085 Base-Backbone interact. energy: -0.874 local terms energy: -122.739823 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -372.528741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.528741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.528741 (E_RNA) where: Base-Base interactions energy: -251.686 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.187 local terms energy: -120.655057 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -378.296053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.296053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.296053 (E_RNA) where: Base-Base interactions energy: -256.116 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.084 local terms energy: -122.095717 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -328.602422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.602422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.602422 (E_RNA) where: Base-Base interactions energy: -223.521 where: short stacking energy: -105.036 Base-Backbone interact. energy: -0.732 local terms energy: -104.350312 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -31.312 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -315.383313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.383313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.383313 (E_RNA) where: Base-Base interactions energy: -216.009 where: short stacking energy: -91.472 Base-Backbone interact. energy: -0.132 local terms energy: -99.242474 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -309.855098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.855098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.855098 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.026 local terms energy: -102.896584 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -238.525230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.525230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.525230 (E_RNA) where: Base-Base interactions energy: -155.810 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.285 local terms energy: -82.429880 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -12.984 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -125.789536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.789536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.789536 (E_RNA) where: Base-Base interactions energy: -47.901 where: short stacking energy: -47.482 Base-Backbone interact. energy: -0.795 local terms energy: -77.093541 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -7.664 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -109.030486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.030486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.030486 (E_RNA) where: Base-Base interactions energy: -43.468 where: short stacking energy: -33.128 Base-Backbone interact. energy: 0.466 local terms energy: -66.028395 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -382.628849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.628849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.628849 (E_RNA) where: Base-Base interactions energy: -257.515 where: short stacking energy: -123.294 Base-Backbone interact. energy: -0.023 local terms energy: -125.091013 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -379.219202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.219202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.219202 (E_RNA) where: Base-Base interactions energy: -258.862 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.001 local terms energy: -120.356302 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -34.995 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: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -372.903850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.903850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.903850 (E_RNA) where: Base-Base interactions energy: -248.663 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.783 local terms energy: -123.457852 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -36.331 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -368.569870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.569870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.569870 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.623 local terms energy: -122.770733 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -340.696829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.696829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.696829 (E_RNA) where: Base-Base interactions energy: -224.700 where: short stacking energy: -99.193 Base-Backbone interact. energy: -2.823 local terms energy: -113.174124 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -298.165044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.165044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.165044 (E_RNA) where: Base-Base interactions energy: -209.812 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.212 local terms energy: -88.141519 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -9.097 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -287.063728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.063728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.063728 (E_RNA) where: Base-Base interactions energy: -191.879 where: short stacking energy: -77.326 Base-Backbone interact. energy: -0.886 local terms energy: -94.298990 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -20.544 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -260.277309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.277309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.277309 (E_RNA) where: Base-Base interactions energy: -164.499 where: short stacking energy: -76.038 Base-Backbone interact. energy: -0.629 local terms energy: -95.149221 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -132.159552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.159552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.159552 (E_RNA) where: Base-Base interactions energy: -51.220 where: short stacking energy: -51.220 Base-Backbone interact. energy: -0.784 local terms energy: -80.155198 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -112.154410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.154410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.154410 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -32.992 Base-Backbone interact. energy: -0.187 local terms energy: -77.346445 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -11.799 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -389.554962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.554962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.554962 (E_RNA) where: Base-Base interactions energy: -258.988 where: short stacking energy: -116.696 Base-Backbone interact. energy: -0.003 local terms energy: -130.563673 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.069 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -378.059684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.059684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.059684 (E_RNA) where: Base-Base interactions energy: -253.067 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.589 local terms energy: -124.403211 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -376.224922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.224922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.224922 (E_RNA) where: Base-Base interactions energy: -254.279 where: short stacking energy: -114.243 Base-Backbone interact. energy: -0.431 local terms energy: -121.514449 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -337.710072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.710072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.710072 (E_RNA) where: Base-Base interactions energy: -232.450 where: short stacking energy: -94.828 Base-Backbone interact. energy: -0.003 local terms energy: -105.257180 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -355.585172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.585172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.585172 (E_RNA) where: Base-Base interactions energy: -236.285 where: short stacking energy: -101.615 Base-Backbone interact. energy: -0.241 local terms energy: -119.058734 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -315.217428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.217428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.217428 (E_RNA) where: Base-Base interactions energy: -218.138 where: short stacking energy: -84.898 Base-Backbone interact. energy: -0.128 local terms energy: -96.951023 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -238.960581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.960581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.960581 (E_RNA) where: Base-Base interactions energy: -151.969 where: short stacking energy: -65.718 Base-Backbone interact. energy: -0.164 local terms energy: -86.827832 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -16.964 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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -207.664359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.664359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.664359 (E_RNA) where: Base-Base interactions energy: -127.648 where: short stacking energy: -65.317 Base-Backbone interact. energy: -0.085 local terms energy: -79.931581 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -122.186049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.186049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.186049 (E_RNA) where: Base-Base interactions energy: -45.445 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.041 local terms energy: -76.699439 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -104.257594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.257594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.257594 (E_RNA) where: Base-Base interactions energy: -38.094 where: short stacking energy: -34.841 Base-Backbone interact. energy: -0.332 local terms energy: -65.831531 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: 3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -395.762022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.762022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.762022 (E_RNA) where: Base-Base interactions energy: -266.469 where: short stacking energy: -126.129 Base-Backbone interact. energy: -0.004 local terms energy: -129.289736 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -39.244 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -389.409704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.409704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.409704 (E_RNA) where: Base-Base interactions energy: -262.483 where: short stacking energy: -112.360 Base-Backbone interact. energy: -0.001 local terms energy: -126.925750 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -380.014500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.014500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.014500 (E_RNA) where: Base-Base interactions energy: -262.507 where: short stacking energy: -116.763 Base-Backbone interact. energy: -0.007 local terms energy: -117.500641 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -348.335622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.335622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.335622 (E_RNA) where: Base-Base interactions energy: -235.033 where: short stacking energy: -106.855 Base-Backbone interact. energy: -0.043 local terms energy: -113.259217 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -370.401118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.401118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.401118 (E_RNA) where: Base-Base interactions energy: -248.703 where: short stacking energy: -113.490 Base-Backbone interact. energy: -0.732 local terms energy: -120.966994 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -310.946765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.946765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.946765 (E_RNA) where: Base-Base interactions energy: -229.306 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.286 local terms energy: -81.354077 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -16.290 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: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -253.808818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.808818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.808818 (E_RNA) where: Base-Base interactions energy: -159.426 where: short stacking energy: -69.012 Base-Backbone interact. energy: -0.248 local terms energy: -94.135142 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -16.204 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -157.032471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.032471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.032471 (E_RNA) where: Base-Base interactions energy: -81.083 where: short stacking energy: -35.771 Base-Backbone interact. energy: -0.789 local terms energy: -75.160807 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -8.736 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -124.730638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.730638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.730638 (E_RNA) where: Base-Base interactions energy: -58.009 where: short stacking energy: -35.165 Base-Backbone interact. energy: 0.735 local terms energy: -67.457214 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -4.694 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: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -105.952007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.952007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.952007 (E_RNA) where: Base-Base interactions energy: -36.621 where: short stacking energy: -17.033 Base-Backbone interact. energy: 0.190 local terms energy: -69.520677 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: 8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -388.801600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.801600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.801600 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -123.637 Base-Backbone interact. energy: -0.239 local terms energy: -116.973691 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -388.046011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.046011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.046011 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -122.796 Base-Backbone interact. energy: -0.212 local terms energy: -125.471695 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -37.853 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -375.646471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.646471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.646471 (E_RNA) where: Base-Base interactions energy: -254.176 where: short stacking energy: -113.292 Base-Backbone interact. energy: -0.012 local terms energy: -121.458730 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -36.780 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -367.227452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.227452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.227452 (E_RNA) where: Base-Base interactions energy: -253.803 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.287 local terms energy: -113.136849 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -325.055687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.055687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.055687 (E_RNA) where: Base-Base interactions energy: -219.721 where: short stacking energy: -92.461 Base-Backbone interact. energy: -0.078 local terms energy: -105.256422 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -25.029 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: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -325.564308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.564308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.564308 (E_RNA) where: Base-Base interactions energy: -219.804 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.144 local terms energy: -105.617156 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -259.947823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.947823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.947823 (E_RNA) where: Base-Base interactions energy: -165.936 where: short stacking energy: -76.593 Base-Backbone interact. energy: -0.807 local terms energy: -93.204296 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -21.723 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -130.447373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.447373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.447373 (E_RNA) where: Base-Base interactions energy: -49.912 where: short stacking energy: -49.445 Base-Backbone interact. energy: -1.013 local terms energy: -79.522136 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -125.869177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.869177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.869177 (E_RNA) where: Base-Base interactions energy: -60.504 where: short stacking energy: -25.436 Base-Backbone interact. energy: -0.036 local terms energy: -65.329095 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: 4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -112.812722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.812722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.812722 (E_RNA) where: Base-Base interactions energy: -44.402 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.415 local terms energy: -67.995174 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -5.095 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -397.563171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.563171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.563171 (E_RNA) where: Base-Base interactions energy: -268.118 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.239 local terms energy: -129.206266 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -36.646 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -382.979885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.979885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.979885 (E_RNA) where: Base-Base interactions energy: -264.258 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.426 local terms energy: -118.295856 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -38.254 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -369.452632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.452632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.452632 (E_RNA) where: Base-Base interactions energy: -255.367 where: short stacking energy: -113.132 Base-Backbone interact. energy: -0.476 local terms energy: -113.609133 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -33.440 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: 328 Temperature: 1.050000 Total energy: -376.876576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.876576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.876576 (E_RNA) where: Base-Base interactions energy: -266.805 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.008 local terms energy: -110.064069 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -315.734022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.734022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.734022 (E_RNA) where: Base-Base interactions energy: -201.936 where: short stacking energy: -74.443 Base-Backbone interact. energy: -0.340 local terms energy: -113.457996 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -24.011 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: 328 Temperature: 1.150000 Total energy: -332.177556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.177556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.177556 (E_RNA) where: Base-Base interactions energy: -227.234 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.693 local terms energy: -104.250798 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -27.147 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: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -264.408977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.408977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.408977 (E_RNA) where: Base-Base interactions energy: -171.591 where: short stacking energy: -70.514 Base-Backbone interact. energy: -0.448 local terms energy: -92.369400 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -24.172 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -126.216441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.216441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.216441 (E_RNA) where: Base-Base interactions energy: -51.763 where: short stacking energy: -48.326 Base-Backbone interact. energy: 0.817 local terms energy: -75.271293 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -118.628615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.628615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.628615 (E_RNA) where: Base-Base interactions energy: -44.526 where: short stacking energy: -40.653 Base-Backbone interact. energy: -0.256 local terms energy: -73.846299 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -114.144668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.144668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.144668 (E_RNA) where: Base-Base interactions energy: -46.649 where: short stacking energy: -30.119 Base-Backbone interact. energy: 1.188 local terms energy: -68.683564 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -387.694578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.694578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.694578 (E_RNA) where: Base-Base interactions energy: -263.143 where: short stacking energy: -119.268 Base-Backbone interact. energy: -0.163 local terms energy: -124.388227 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -373.555117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.555117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.555117 (E_RNA) where: Base-Base interactions energy: -256.640 where: short stacking energy: -111.065 Base-Backbone interact. energy: -0.638 local terms energy: -116.277196 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -376.561649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.561649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.561649 (E_RNA) where: Base-Base interactions energy: -257.973 where: short stacking energy: -117.498 Base-Backbone interact. energy: -0.577 local terms energy: -118.011470 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -369.431506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.431506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.431506 (E_RNA) where: Base-Base interactions energy: -247.638 where: short stacking energy: -110.069 Base-Backbone interact. energy: -0.007 local terms energy: -121.786640 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -325.155429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.155429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.155429 (E_RNA) where: Base-Base interactions energy: -223.321 where: short stacking energy: -95.079 Base-Backbone interact. energy: -1.225 local terms energy: -100.609185 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -338.121392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.121392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.121392 (E_RNA) where: Base-Base interactions energy: -226.616 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.164 local terms energy: -111.340761 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -28.060 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: 329 Temperature: 1.200000 Total energy: -255.561977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.561977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.561977 (E_RNA) where: Base-Base interactions energy: -162.178 where: short stacking energy: -67.536 Base-Backbone interact. energy: -0.777 local terms energy: -92.606253 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -119.558749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.558749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.558749 (E_RNA) where: Base-Base interactions energy: -35.785 where: short stacking energy: -34.811 Base-Backbone interact. energy: -0.123 local terms energy: -83.650558 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -126.951693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.951693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.951693 (E_RNA) where: Base-Base interactions energy: -59.968 where: short stacking energy: -47.865 Base-Backbone interact. energy: -0.428 local terms energy: -66.555119 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -5.152 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: 329 Temperature: 1.350000 Total energy: -104.582297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.582297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.582297 (E_RNA) where: Base-Base interactions energy: -39.696 where: short stacking energy: -29.212 Base-Backbone interact. energy: 0.920 local terms energy: -65.806910 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: 4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -384.872844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.872844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.872844 (E_RNA) where: Base-Base interactions energy: -263.803 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.219 local terms energy: -120.850951 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -37.397 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -388.744172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.744172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.744172 (E_RNA) where: Base-Base interactions energy: -265.888 where: short stacking energy: -116.119 Base-Backbone interact. energy: -0.001 local terms energy: -122.854441 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -37.015 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -384.994889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.994889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.994889 (E_RNA) where: Base-Base interactions energy: -263.928 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.301 local terms energy: -120.765316 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -357.187772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.187772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.187772 (E_RNA) where: Base-Base interactions energy: -249.148 where: short stacking energy: -107.500 Base-Backbone interact. energy: -1.149 local terms energy: -106.891103 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -30.160 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: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -316.789823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.789823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.789823 (E_RNA) where: Base-Base interactions energy: -212.948 where: short stacking energy: -83.625 Base-Backbone interact. energy: -0.272 local terms energy: -103.569920 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -320.943582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.943582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.943582 (E_RNA) where: Base-Base interactions energy: -213.186 where: short stacking energy: -99.308 Base-Backbone interact. energy: -2.144 local terms energy: -105.614181 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -29.877 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -257.710717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.710717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.710717 (E_RNA) where: Base-Base interactions energy: -167.382 where: short stacking energy: -79.731 Base-Backbone interact. energy: -0.716 local terms energy: -89.612015 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -20.561 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: 330 Temperature: 1.250000 Total energy: -128.653885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.653885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.653885 (E_RNA) where: Base-Base interactions energy: -54.506 where: short stacking energy: -44.759 Base-Backbone interact. energy: 1.696 local terms energy: -75.843807 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -18.136 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -123.381559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.381559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.381559 (E_RNA) where: Base-Base interactions energy: -54.355 where: short stacking energy: -33.776 Base-Backbone interact. energy: 1.105 local terms energy: -70.131528 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -5.758 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: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -106.660915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.660915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.660915 (E_RNA) where: Base-Base interactions energy: -35.778 where: short stacking energy: -32.166 Base-Backbone interact. energy: -1.376 local terms energy: -69.506343 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -397.273846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.273846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.273846 (E_RNA) where: Base-Base interactions energy: -271.221 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.124 local terms energy: -125.928382 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -36.684 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: 331 Temperature: 0.950000 Total energy: -387.311871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.311871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.311871 (E_RNA) where: Base-Base interactions energy: -259.682 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.591 local terms energy: -127.038871 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -374.237282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.237282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.237282 (E_RNA) where: Base-Base interactions energy: -252.737 where: short stacking energy: -108.488 Base-Backbone interact. energy: -0.136 local terms energy: -121.364472 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -368.402713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.402713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.402713 (E_RNA) where: Base-Base interactions energy: -255.134 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.004 local terms energy: -113.265078 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -323.532842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.532842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.532842 (E_RNA) where: Base-Base interactions energy: -222.614 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.408 local terms energy: -100.509905 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -329.756737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.756737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.756737 (E_RNA) where: Base-Base interactions energy: -219.490 where: short stacking energy: -96.137 Base-Backbone interact. energy: -0.195 local terms energy: -110.071901 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -271.773090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.773090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.773090 (E_RNA) where: Base-Base interactions energy: -174.917 where: short stacking energy: -74.176 Base-Backbone interact. energy: -0.062 local terms energy: -96.793724 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -17.709 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: 331 Temperature: 1.250000 Total energy: -144.834480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.834480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.834480 (E_RNA) where: Base-Base interactions energy: -74.407 where: short stacking energy: -36.004 Base-Backbone interact. energy: 3.278 local terms energy: -73.705891 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -9.856 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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -121.210135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.210135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.210135 (E_RNA) where: Base-Base interactions energy: -52.338 where: short stacking energy: -40.315 Base-Backbone interact. energy: 3.587 local terms energy: -72.458756 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -11.436 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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -105.384631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.384631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.384631 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -37.047 Base-Backbone interact. energy: -0.388 local terms energy: -67.853697 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -387.228089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.228089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.228089 (E_RNA) where: Base-Base interactions energy: -264.751 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.033 local terms energy: -122.443769 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -391.894077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.894077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.894077 (E_RNA) where: Base-Base interactions energy: -268.736 where: short stacking energy: -123.051 Base-Backbone interact. energy: -0.028 local terms energy: -123.130214 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -378.853540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.853540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.853540 (E_RNA) where: Base-Base interactions energy: -258.810 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.416 local terms energy: -119.627609 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -376.046623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.046623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046623 (E_RNA) where: Base-Base interactions energy: -257.664 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.073 local terms energy: -118.309206 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -332.398878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.398878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.398878 (E_RNA) where: Base-Base interactions energy: -226.687 where: short stacking energy: -94.191 Base-Backbone interact. energy: 1.275 local terms energy: -106.986976 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -328.507547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.507547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.507547 (E_RNA) where: Base-Base interactions energy: -216.321 where: short stacking energy: -84.854 Base-Backbone interact. energy: -0.015 local terms energy: -112.171975 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -241.680732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.680732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.680732 (E_RNA) where: Base-Base interactions energy: -156.986 where: short stacking energy: -70.715 Base-Backbone interact. energy: -1.171 local terms energy: -83.523773 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -11.325 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: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -131.677501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.677501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.677501 (E_RNA) where: Base-Base interactions energy: -48.047 where: short stacking energy: -34.737 Base-Backbone interact. energy: -1.755 local terms energy: -81.875871 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -6.018 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -116.641112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.641112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.641112 (E_RNA) where: Base-Base interactions energy: -35.258 where: short stacking energy: -35.258 Base-Backbone interact. energy: -0.559 local terms energy: -80.823837 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -4.592 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -118.825421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.825421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.825421 (E_RNA) where: Base-Base interactions energy: -41.659 where: short stacking energy: -33.033 Base-Backbone interact. energy: -0.491 local terms energy: -76.675225 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: 5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -395.395866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.395866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.395866 (E_RNA) where: Base-Base interactions energy: -265.989 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.563 local terms energy: -128.843467 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -388.925963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.925963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.925963 (E_RNA) where: Base-Base interactions energy: -268.394 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.003 local terms energy: -120.529265 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -382.717623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.717623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.717623 (E_RNA) where: Base-Base interactions energy: -260.417 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.281 local terms energy: -122.019969 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -348.127596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.127596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.127596 (E_RNA) where: Base-Base interactions energy: -240.933 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.381 local terms energy: -106.813999 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -368.167401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.167401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.167401 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.060 local terms energy: -116.507123 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -311.548121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.548121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.548121 (E_RNA) where: Base-Base interactions energy: -208.527 where: short stacking energy: -87.929 Base-Backbone interact. energy: -0.163 local terms energy: -102.857901 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -259.669490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.669490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.669490 (E_RNA) where: Base-Base interactions energy: -170.085 where: short stacking energy: -71.511 Base-Backbone interact. energy: -0.190 local terms energy: -89.394473 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -15.514 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -149.471568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.471568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.471568 (E_RNA) where: Base-Base interactions energy: -74.609 where: short stacking energy: -45.307 Base-Backbone interact. energy: -0.041 local terms energy: -74.821806 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -122.193981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.193981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.193981 (E_RNA) where: Base-Base interactions energy: -54.515 where: short stacking energy: -30.348 Base-Backbone interact. energy: 0.066 local terms energy: -67.744518 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -10.663 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: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -116.575070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.575070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.575070 (E_RNA) where: Base-Base interactions energy: -46.763 where: short stacking energy: -24.050 Base-Backbone interact. energy: -1.909 local terms energy: -67.903482 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: 2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -391.953592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.953592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.953592 (E_RNA) where: Base-Base interactions energy: -268.253 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.162 local terms energy: -123.537793 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -34.573 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -377.592198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.592198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.592198 (E_RNA) where: Base-Base interactions energy: -255.931 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.301 local terms energy: -121.359609 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -367.903398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.903398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.903398 (E_RNA) where: Base-Base interactions energy: -254.930 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.128 local terms energy: -112.844616 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -31.331 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -330.728204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.728204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.728204 (E_RNA) where: Base-Base interactions energy: -217.113 where: short stacking energy: -93.067 Base-Backbone interact. energy: -0.805 local terms energy: -112.810010 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -363.189647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.189647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.189647 (E_RNA) where: Base-Base interactions energy: -244.504 where: short stacking energy: -112.800 Base-Backbone interact. energy: -0.248 local terms energy: -118.438139 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -304.761947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.761947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.761947 (E_RNA) where: Base-Base interactions energy: -211.153 where: short stacking energy: -82.807 Base-Backbone interact. energy: -0.306 local terms energy: -93.303516 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -270.839223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.839223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.839223 (E_RNA) where: Base-Base interactions energy: -180.797 where: short stacking energy: -68.311 Base-Backbone interact. energy: -0.275 local terms energy: -89.767251 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -112.211572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.211572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.211572 (E_RNA) where: Base-Base interactions energy: -34.276 where: short stacking energy: -28.948 Base-Backbone interact. energy: -0.050 local terms energy: -77.885856 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -106.274124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.274124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.274124 (E_RNA) where: Base-Base interactions energy: -35.103 where: short stacking energy: -24.306 Base-Backbone interact. energy: -0.332 local terms energy: -70.838326 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -103.006189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.006189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.006189 (E_RNA) where: Base-Base interactions energy: -37.322 where: short stacking energy: -28.185 Base-Backbone interact. energy: -0.005 local terms energy: -65.678791 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.849 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -397.700441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.700441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.700441 (E_RNA) where: Base-Base interactions energy: -269.023 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.041 local terms energy: -128.637007 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -385.322209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.322209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.322209 (E_RNA) where: Base-Base interactions energy: -258.806 where: short stacking energy: -109.848 Base-Backbone interact. energy: -0.795 local terms energy: -125.720948 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -380.377520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.377520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.377520 (E_RNA) where: Base-Base interactions energy: -259.006 where: short stacking energy: -111.953 Base-Backbone interact. energy: -0.769 local terms energy: -120.602517 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -365.589078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.589078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.589078 (E_RNA) where: Base-Base interactions energy: -246.980 where: short stacking energy: -119.781 Base-Backbone interact. energy: 1.391 local terms energy: -120.000918 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -313.040490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.040490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.040490 (E_RNA) where: Base-Base interactions energy: -208.393 where: short stacking energy: -88.220 Base-Backbone interact. energy: -0.830 local terms energy: -103.817331 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -311.725798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.725798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.725798 (E_RNA) where: Base-Base interactions energy: -207.258 where: short stacking energy: -86.813 Base-Backbone interact. energy: -0.029 local terms energy: -104.438971 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -270.483495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.483495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.483495 (E_RNA) where: Base-Base interactions energy: -190.505 where: short stacking energy: -74.329 Base-Backbone interact. energy: 1.299 local terms energy: -81.276986 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -18.082 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -120.280228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.280228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.280228 (E_RNA) where: Base-Base interactions energy: -46.441 where: short stacking energy: -33.731 Base-Backbone interact. energy: -1.123 local terms energy: -72.716509 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: 1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -99.927251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.927251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.927251 (E_RNA) where: Base-Base interactions energy: -33.802 where: short stacking energy: -26.611 Base-Backbone interact. energy: -0.406 local terms energy: -65.719480 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: 8.515 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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -116.211269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.211269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.211269 (E_RNA) where: Base-Base interactions energy: -46.742 where: short stacking energy: -35.620 Base-Backbone interact. energy: -0.296 local terms energy: -69.173289 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -395.208378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.208378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.208378 (E_RNA) where: Base-Base interactions energy: -271.483 where: short stacking energy: -127.991 Base-Backbone interact. energy: -0.280 local terms energy: -123.445673 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -391.241062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.241062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.241062 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.007 local terms energy: -121.096892 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -385.226265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.226265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.226265 (E_RNA) where: Base-Base interactions energy: -260.098 where: short stacking energy: -116.778 Base-Backbone interact. energy: -0.430 local terms energy: -124.698582 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -372.522359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.522359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.522359 (E_RNA) where: Base-Base interactions energy: -254.922 where: short stacking energy: -107.746 Base-Backbone interact. energy: -0.708 local terms energy: -116.892167 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -331.965095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.965095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.965095 (E_RNA) where: Base-Base interactions energy: -224.175 where: short stacking energy: -96.572 Base-Backbone interact. energy: -0.553 local terms energy: -107.237473 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -312.319286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.319286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.319286 (E_RNA) where: Base-Base interactions energy: -208.761 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.064 local terms energy: -103.494775 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -264.956702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.956702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.956702 (E_RNA) where: Base-Base interactions energy: -167.296 where: short stacking energy: -67.247 Base-Backbone interact. energy: -0.736 local terms energy: -96.924473 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -119.905907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.905907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.905907 (E_RNA) where: Base-Base interactions energy: -45.389 where: short stacking energy: -40.837 Base-Backbone interact. energy: 0.440 local terms energy: -74.957163 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -132.447102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.447102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.447102 (E_RNA) where: Base-Base interactions energy: -57.490 where: short stacking energy: -34.153 Base-Backbone interact. energy: 0.315 local terms energy: -75.271391 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.835 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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -103.755536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.755536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.755536 (E_RNA) where: Base-Base interactions energy: -32.340 where: short stacking energy: -31.401 Base-Backbone interact. energy: -0.034 local terms energy: -71.380969 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -400.924790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.924790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.924790 (E_RNA) where: Base-Base interactions energy: -275.608 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.010 local terms energy: -125.306416 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -386.675883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.675883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.675883 (E_RNA) where: Base-Base interactions energy: -265.249 where: short stacking energy: -117.699 Base-Backbone interact. energy: -3.659 local terms energy: -117.768210 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -378.874297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.874297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.874297 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -106.682 Base-Backbone interact. energy: -0.016 local terms energy: -126.914548 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -36.989 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: 337 Temperature: 1.050000 Total energy: -339.396964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.396964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.396964 (E_RNA) where: Base-Base interactions energy: -227.655 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.012 local terms energy: -111.730080 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -360.707545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.707545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.707545 (E_RNA) where: Base-Base interactions energy: -247.502 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.104 local terms energy: -113.101523 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -309.154030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.154030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.154030 (E_RNA) where: Base-Base interactions energy: -195.574 where: short stacking energy: -79.445 Base-Backbone interact. energy: 0.303 local terms energy: -113.883127 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -24.549 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -229.645837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.645837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.645837 (E_RNA) where: Base-Base interactions energy: -147.988 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.221 local terms energy: -81.436478 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -8.784 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -127.882807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.882807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.882807 (E_RNA) where: Base-Base interactions energy: -48.398 where: short stacking energy: -34.343 Base-Backbone interact. energy: -0.375 local terms energy: -79.109507 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -114.127512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.127512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.127512 (E_RNA) where: Base-Base interactions energy: -54.593 where: short stacking energy: -40.170 Base-Backbone interact. energy: -0.894 local terms energy: -58.640479 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -103.601478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.601478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.601478 (E_RNA) where: Base-Base interactions energy: -43.285 where: short stacking energy: -43.285 Base-Backbone interact. energy: -0.325 local terms energy: -59.990989 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -3.071 tors. eta vs tors. theta energy: 2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -399.943373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.943373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.943373 (E_RNA) where: Base-Base interactions energy: -269.117 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.034 local terms energy: -130.791407 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -380.831491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.831491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.831491 (E_RNA) where: Base-Base interactions energy: -268.223 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.007 local terms energy: -112.601069 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -367.493036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.493036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.493036 (E_RNA) where: Base-Base interactions energy: -242.025 where: short stacking energy: -113.083 Base-Backbone interact. energy: -0.313 local terms energy: -125.154925 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -336.554971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.554971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.554971 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.043 local terms energy: -102.474327 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -26.707 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -360.068580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.068580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.068580 (E_RNA) where: Base-Base interactions energy: -245.127 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.007 local terms energy: -114.934288 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -318.248555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.248555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.248555 (E_RNA) where: Base-Base interactions energy: -220.029 where: short stacking energy: -84.895 Base-Backbone interact. energy: 1.432 local terms energy: -99.652283 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -24.352 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -239.361759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.361759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.361759 (E_RNA) where: Base-Base interactions energy: -161.695 where: short stacking energy: -63.669 Base-Backbone interact. energy: -0.670 local terms energy: -76.996506 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -9.973 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: 338 Temperature: 1.250000 Total energy: -121.169523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.169523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.169523 (E_RNA) where: Base-Base interactions energy: -47.822 where: short stacking energy: -37.250 Base-Backbone interact. energy: -0.077 local terms energy: -73.270328 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -116.656588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.656588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.656588 (E_RNA) where: Base-Base interactions energy: -41.507 where: short stacking energy: -36.262 Base-Backbone interact. energy: -1.046 local terms energy: -74.103586 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -2.102 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -116.768471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.768471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.768471 (E_RNA) where: Base-Base interactions energy: -47.592 where: short stacking energy: -38.056 Base-Backbone interact. energy: -1.354 local terms energy: -67.822425 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -13.249 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: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -394.647798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.647798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.647798 (E_RNA) where: Base-Base interactions energy: -270.733 where: short stacking energy: -121.212 Base-Backbone interact. energy: -1.113 local terms energy: -122.801822 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -379.620607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.620607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.620607 (E_RNA) where: Base-Base interactions energy: -261.713 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.306 local terms energy: -117.601829 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -372.893187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.893187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.893187 (E_RNA) where: Base-Base interactions energy: -259.282 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.015 local terms energy: -113.596293 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -355.367506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.367506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.367506 (E_RNA) where: Base-Base interactions energy: -236.314 where: short stacking energy: -97.233 Base-Backbone interact. energy: -0.426 local terms energy: -118.627980 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -323.166254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.166254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.166254 (E_RNA) where: Base-Base interactions energy: -216.513 where: short stacking energy: -84.679 Base-Backbone interact. energy: -0.238 local terms energy: -106.415908 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -302.521753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.521753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.521753 (E_RNA) where: Base-Base interactions energy: -200.688 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.340 local terms energy: -101.494057 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -267.583681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.583681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.583681 (E_RNA) where: Base-Base interactions energy: -181.426 where: short stacking energy: -71.184 Base-Backbone interact. energy: 0.978 local terms energy: -87.136169 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -127.588234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.588234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.588234 (E_RNA) where: Base-Base interactions energy: -51.724 where: short stacking energy: -48.018 Base-Backbone interact. energy: 0.459 local terms energy: -76.322641 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -3.505 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -112.832448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.832448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.832448 (E_RNA) where: Base-Base interactions energy: -44.631 where: short stacking energy: -45.431 Base-Backbone interact. energy: 0.913 local terms energy: -69.113891 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -112.550181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.550181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.550181 (E_RNA) where: Base-Base interactions energy: -30.089 where: short stacking energy: -25.897 Base-Backbone interact. energy: -0.206 local terms energy: -82.255915 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -11.891 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: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -399.460147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.460147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.460147 (E_RNA) where: Base-Base interactions energy: -271.279 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.044 local terms energy: -128.136925 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -38.604 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -385.637536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.637536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.637536 (E_RNA) where: Base-Base interactions energy: -254.401 where: short stacking energy: -113.870 Base-Backbone interact. energy: -0.238 local terms energy: -130.998405 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -383.683508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.683508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.683508 (E_RNA) where: Base-Base interactions energy: -264.838 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.001 local terms energy: -118.844930 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -36.791 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: 340 Temperature: 1.050000 Total energy: -359.070831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.070831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.070831 (E_RNA) where: Base-Base interactions energy: -236.755 where: short stacking energy: -103.021 Base-Backbone interact. energy: 0.083 local terms energy: -122.398903 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -339.773801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.773801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.773801 (E_RNA) where: Base-Base interactions energy: -224.920 where: short stacking energy: -95.989 Base-Backbone interact. energy: -0.637 local terms energy: -114.216854 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -310.797364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.797364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.797364 (E_RNA) where: Base-Base interactions energy: -214.837 where: short stacking energy: -94.928 Base-Backbone interact. energy: -0.668 local terms energy: -95.292895 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -26.370 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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -270.861382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.861382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.861382 (E_RNA) where: Base-Base interactions energy: -173.222 where: short stacking energy: -72.847 Base-Backbone interact. energy: -0.208 local terms energy: -97.431329 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -13.759 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -121.192254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.192254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.192254 (E_RNA) where: Base-Base interactions energy: -54.577 where: short stacking energy: -47.198 Base-Backbone interact. energy: 0.062 local terms energy: -66.676684 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: 1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -126.271444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.271444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.271444 (E_RNA) where: Base-Base interactions energy: -43.062 where: short stacking energy: -36.700 Base-Backbone interact. energy: -0.197 local terms energy: -83.012398 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -145.537374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.537374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.537374 (E_RNA) where: Base-Base interactions energy: -82.838 where: short stacking energy: -33.724 Base-Backbone interact. energy: -0.450 local terms energy: -62.249439 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -6.585 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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -392.783445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.783445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.783445 (E_RNA) where: Base-Base interactions energy: -263.364 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.006 local terms energy: -129.413438 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -382.418861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.418861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.418861 (E_RNA) where: Base-Base interactions energy: -263.007 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.006 local terms energy: -119.405521 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -34.895 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: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -367.216571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.216571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.216571 (E_RNA) where: Base-Base interactions energy: -246.632 where: short stacking energy: -106.409 Base-Backbone interact. energy: -0.013 local terms energy: -120.571968 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -349.186633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.186633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.186633 (E_RNA) where: Base-Base interactions energy: -238.917 where: short stacking energy: -103.429 Base-Backbone interact. energy: 0.202 local terms energy: -110.472104 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -360.409799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.409799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.409799 (E_RNA) where: Base-Base interactions energy: -244.461 where: short stacking energy: -104.082 Base-Backbone interact. energy: -0.933 local terms energy: -115.015605 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -33.639 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -334.670679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.670679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.670679 (E_RNA) where: Base-Base interactions energy: -232.567 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.306 local terms energy: -101.798209 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -265.760176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.760176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.760176 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -75.184 Base-Backbone interact. energy: -0.809 local terms energy: -92.128003 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -128.763848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.763848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.763848 (E_RNA) where: Base-Base interactions energy: -44.458 where: short stacking energy: -41.371 Base-Backbone interact. energy: -0.282 local terms energy: -84.024334 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -8.291 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -116.173988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.173988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.173988 (E_RNA) where: Base-Base interactions energy: -48.909 where: short stacking energy: -43.986 Base-Backbone interact. energy: 0.878 local terms energy: -68.143356 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -3.975 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: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -156.915258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.915258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.915258 (E_RNA) where: Base-Base interactions energy: -86.674 where: short stacking energy: -45.727 Base-Backbone interact. energy: -0.144 local terms energy: -70.097179 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -10.458 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: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -387.276644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.276644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.276644 (E_RNA) where: Base-Base interactions energy: -266.219 where: short stacking energy: -120.569 Base-Backbone interact. energy: -0.166 local terms energy: -120.892368 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -401.253581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.253581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.253581 (E_RNA) where: Base-Base interactions energy: -275.962 where: short stacking energy: -120.000 Base-Backbone interact. energy: -0.382 local terms energy: -124.910142 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -34.952 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -364.374306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.374306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.374306 (E_RNA) where: Base-Base interactions energy: -248.811 where: short stacking energy: -105.265 Base-Backbone interact. energy: -0.119 local terms energy: -115.443934 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -363.885294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.885294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.885294 (E_RNA) where: Base-Base interactions energy: -255.199 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.348 local terms energy: -108.338050 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -31.096 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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -338.823936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.823936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.823936 (E_RNA) where: Base-Base interactions energy: -234.912 where: short stacking energy: -104.613 Base-Backbone interact. energy: 0.412 local terms energy: -104.324602 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -359.433867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.433867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.433867 (E_RNA) where: Base-Base interactions energy: -239.665 where: short stacking energy: -103.717 Base-Backbone interact. energy: 0.298 local terms energy: -120.067122 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -262.040686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.040686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.040686 (E_RNA) where: Base-Base interactions energy: -161.895 where: short stacking energy: -65.111 Base-Backbone interact. energy: 0.974 local terms energy: -101.119392 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -15.668 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -182.627379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.627379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.627379 (E_RNA) where: Base-Base interactions energy: -98.239 where: short stacking energy: -49.840 Base-Backbone interact. energy: -0.721 local terms energy: -83.667535 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -116.549295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.549295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.549295 (E_RNA) where: Base-Base interactions energy: -40.529 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.675 local terms energy: -75.345570 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: 3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -103.435279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.435279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.435279 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -18.635 Base-Backbone interact. energy: -1.034 local terms energy: -59.956656 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -6.232 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: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -399.009541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.009541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.009541 (E_RNA) where: Base-Base interactions energy: -268.465 where: short stacking energy: -121.056 Base-Backbone interact. energy: -1.073 local terms energy: -129.471432 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -34.911 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -368.491544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.491544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.491544 (E_RNA) where: Base-Base interactions energy: -244.198 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.338 local terms energy: -123.956419 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -368.561375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.561375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.561375 (E_RNA) where: Base-Base interactions energy: -242.509 where: short stacking energy: -108.038 Base-Backbone interact. energy: -0.000 local terms energy: -126.051646 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -37.426 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -375.512006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.512006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.512006 (E_RNA) where: Base-Base interactions energy: -252.974 where: short stacking energy: -115.036 Base-Backbone interact. energy: -1.021 local terms energy: -121.517098 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -328.044069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.044069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.044069 (E_RNA) where: Base-Base interactions energy: -225.825 where: short stacking energy: -96.165 Base-Backbone interact. energy: -0.088 local terms energy: -102.131365 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -345.671520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.671520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.671520 (E_RNA) where: Base-Base interactions energy: -231.855 where: short stacking energy: -100.115 Base-Backbone interact. energy: -0.069 local terms energy: -113.747226 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -285.186311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.186311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.186311 (E_RNA) where: Base-Base interactions energy: -184.334 where: short stacking energy: -73.957 Base-Backbone interact. energy: -0.105 local terms energy: -100.747563 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -21.279 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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -151.406741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.406741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.406741 (E_RNA) where: Base-Base interactions energy: -72.262 where: short stacking energy: -36.418 Base-Backbone interact. energy: -0.222 local terms energy: -78.922642 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -109.385348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.385348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.385348 (E_RNA) where: Base-Base interactions energy: -37.693 where: short stacking energy: -30.499 Base-Backbone interact. energy: -0.409 local terms energy: -71.283750 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: 0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -108.346007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346007 (E_RNA) where: Base-Base interactions energy: -40.612 where: short stacking energy: -39.900 Base-Backbone interact. energy: -0.655 local terms energy: -67.078331 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -405.094630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.094630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.094630 (E_RNA) where: Base-Base interactions energy: -274.021 where: short stacking energy: -127.630 Base-Backbone interact. energy: -1.357 local terms energy: -129.716739 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -365.665561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.665561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.665561 (E_RNA) where: Base-Base interactions energy: -250.249 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.047 local terms energy: -115.370132 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -385.761820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.761820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.761820 (E_RNA) where: Base-Base interactions energy: -256.508 where: short stacking energy: -118.919 Base-Backbone interact. energy: -0.193 local terms energy: -129.060779 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -377.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.557022 (E_RNA) where: Base-Base interactions energy: -255.734 where: short stacking energy: -119.053 Base-Backbone interact. energy: -0.327 local terms energy: -121.495534 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -332.737556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.737556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.737556 (E_RNA) where: Base-Base interactions energy: -224.855 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.163 local terms energy: -107.718798 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -331.710191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.710191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.710191 (E_RNA) where: Base-Base interactions energy: -232.327 where: short stacking energy: -101.240 Base-Backbone interact. energy: -0.453 local terms energy: -98.930467 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -279.945091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.945091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.945091 (E_RNA) where: Base-Base interactions energy: -191.204 where: short stacking energy: -87.673 Base-Backbone interact. energy: -0.080 local terms energy: -88.660992 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -132.661170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.661170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.661170 (E_RNA) where: Base-Base interactions energy: -65.682 where: short stacking energy: -38.507 Base-Backbone interact. energy: 0.602 local terms energy: -67.580918 where: bonds (distance) C4'-P energy: -8.204 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -11.813 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -113.374895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.374895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.374895 (E_RNA) where: Base-Base interactions energy: -49.577 where: short stacking energy: -26.348 Base-Backbone interact. energy: -0.963 local terms energy: -62.834504 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -109.913385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.913385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.913385 (E_RNA) where: Base-Base interactions energy: -39.725 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.527 local terms energy: -69.661012 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -0.637 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -388.073141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.073141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.073141 (E_RNA) where: Base-Base interactions energy: -257.098 where: short stacking energy: -115.951 Base-Backbone interact. energy: -0.005 local terms energy: -130.969917 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -35.494 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: 345 Temperature: 0.950000 Total energy: -392.176176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.176176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.176176 (E_RNA) where: Base-Base interactions energy: -270.039 where: short stacking energy: -110.225 Base-Backbone interact. energy: 0.196 local terms energy: -122.332367 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -355.861735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.861735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.861735 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.108 local terms energy: -112.956056 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -326.977564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.977564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.977564 (E_RNA) where: Base-Base interactions energy: -224.634 where: short stacking energy: -84.944 Base-Backbone interact. energy: -0.209 local terms energy: -102.134098 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -370.861103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.861103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.861103 (E_RNA) where: Base-Base interactions energy: -251.242 where: short stacking energy: -107.418 Base-Backbone interact. energy: -0.320 local terms energy: -119.299220 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -33.445 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: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -284.665472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.665472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.665472 (E_RNA) where: Base-Base interactions energy: -182.894 where: short stacking energy: -74.728 Base-Backbone interact. energy: -0.816 local terms energy: -100.955141 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -15.277 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -336.523717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.523717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.523717 (E_RNA) where: Base-Base interactions energy: -236.114 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.224 local terms energy: -100.185633 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -162.013936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.013936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.013936 (E_RNA) where: Base-Base interactions energy: -79.369 where: short stacking energy: -38.011 Base-Backbone interact. energy: -0.404 local terms energy: -82.240879 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -119.406346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.406346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.406346 (E_RNA) where: Base-Base interactions energy: -43.604 where: short stacking energy: -41.269 Base-Backbone interact. energy: -0.476 local terms energy: -75.326345 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -114.796463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.796463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.796463 (E_RNA) where: Base-Base interactions energy: -44.643 where: short stacking energy: -42.388 Base-Backbone interact. energy: -0.250 local terms energy: -69.903051 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -392.723795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.723795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.723795 (E_RNA) where: Base-Base interactions energy: -271.639 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.668 local terms energy: -120.416339 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -377.400662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.400662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.400662 (E_RNA) where: Base-Base interactions energy: -261.518 where: short stacking energy: -112.846 Base-Backbone interact. energy: 0.121 local terms energy: -116.004468 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -356.484628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.484628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.484628 (E_RNA) where: Base-Base interactions energy: -245.553 where: short stacking energy: -106.110 Base-Backbone interact. energy: 3.121 local terms energy: -114.052632 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -363.954061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.954061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.954061 (E_RNA) where: Base-Base interactions energy: -243.492 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.120 local terms energy: -120.342016 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -32.352 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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -362.144436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.144436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.144436 (E_RNA) where: Base-Base interactions energy: -250.128 where: short stacking energy: -113.661 Base-Backbone interact. energy: -0.014 local terms energy: -112.002711 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -33.887 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -293.676538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.676538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.676538 (E_RNA) where: Base-Base interactions energy: -195.324 where: short stacking energy: -83.193 Base-Backbone interact. energy: -0.466 local terms energy: -97.886004 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -16.549 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: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -310.651738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.651738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.651738 (E_RNA) where: Base-Base interactions energy: -207.085 where: short stacking energy: -77.693 Base-Backbone interact. energy: -0.195 local terms energy: -103.371594 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -26.054 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: 346 Temperature: 1.250000 Total energy: -136.015554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.015554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.015554 (E_RNA) where: Base-Base interactions energy: -60.486 where: short stacking energy: -43.567 Base-Backbone interact. energy: -0.787 local terms energy: -74.742112 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -126.462246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.462246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.462246 (E_RNA) where: Base-Base interactions energy: -48.468 where: short stacking energy: -48.468 Base-Backbone interact. energy: -0.350 local terms energy: -77.643841 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -100.242019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.242019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.242019 (E_RNA) where: Base-Base interactions energy: -39.624 where: short stacking energy: -25.179 Base-Backbone interact. energy: -0.626 local terms energy: -59.991250 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: 3.392 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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -391.069310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.069310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.069310 (E_RNA) where: Base-Base interactions energy: -262.893 where: short stacking energy: -114.367 Base-Backbone interact. energy: 0.432 local terms energy: -128.608067 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -360.658344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.658344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.658344 (E_RNA) where: Base-Base interactions energy: -249.102 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.455 local terms energy: -111.101516 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -28.570 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: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -365.413305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.413305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.413305 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.094 local terms energy: -113.294632 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -356.051142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.051142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.051142 (E_RNA) where: Base-Base interactions energy: -244.412 where: short stacking energy: -100.647 Base-Backbone interact. energy: -0.592 local terms energy: -111.047578 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -338.593193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.593193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.593193 (E_RNA) where: Base-Base interactions energy: -225.500 where: short stacking energy: -88.876 Base-Backbone interact. energy: -0.614 local terms energy: -112.478769 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -31.963 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -345.664082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.664082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.664082 (E_RNA) where: Base-Base interactions energy: -237.565 where: short stacking energy: -105.655 Base-Backbone interact. energy: 0.774 local terms energy: -108.872918 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -28.407 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -281.102757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.102757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.102757 (E_RNA) where: Base-Base interactions energy: -191.899 where: short stacking energy: -80.373 Base-Backbone interact. energy: 1.142 local terms energy: -90.346098 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -117.062035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.062035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.062035 (E_RNA) where: Base-Base interactions energy: -53.975 where: short stacking energy: -38.628 Base-Backbone interact. energy: 0.302 local terms energy: -63.388742 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -133.688078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.688078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.688078 (E_RNA) where: Base-Base interactions energy: -61.671 where: short stacking energy: -53.026 Base-Backbone interact. energy: -0.653 local terms energy: -71.363601 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -113.039361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.039361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.039361 (E_RNA) where: Base-Base interactions energy: -41.218 where: short stacking energy: -35.922 Base-Backbone interact. energy: 0.573 local terms energy: -72.394559 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -398.084522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.084522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.084522 (E_RNA) where: Base-Base interactions energy: -265.379 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.325 local terms energy: -132.380180 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -35.237 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -362.600537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.600537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.600537 (E_RNA) where: Base-Base interactions energy: -251.286 where: short stacking energy: -100.327 Base-Backbone interact. energy: -0.835 local terms energy: -110.479964 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -26.787 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: 348 Temperature: 1.000000 Total energy: -369.889722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.889722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.889722 (E_RNA) where: Base-Base interactions energy: -253.157 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.551 local terms energy: -116.182428 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -363.265711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.265711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.265711 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -111.187 Base-Backbone interact. energy: -0.011 local terms energy: -115.282213 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -364.119642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.119642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.119642 (E_RNA) where: Base-Base interactions energy: -255.569 where: short stacking energy: -111.752 Base-Backbone interact. energy: -0.000 local terms energy: -108.550836 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -335.927062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.927062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.927062 (E_RNA) where: Base-Base interactions energy: -232.328 where: short stacking energy: -100.763 Base-Backbone interact. energy: 1.252 local terms energy: -104.851678 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -28.831 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -258.224567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.224567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.224567 (E_RNA) where: Base-Base interactions energy: -160.945 where: short stacking energy: -68.049 Base-Backbone interact. energy: 0.239 local terms energy: -97.518898 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -21.887 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -120.282994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.282994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.282994 (E_RNA) where: Base-Base interactions energy: -42.131 where: short stacking energy: -44.014 Base-Backbone interact. energy: -0.228 local terms energy: -77.924342 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -121.497482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.497482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.497482 (E_RNA) where: Base-Base interactions energy: -52.447 where: short stacking energy: -42.251 Base-Backbone interact. energy: -0.313 local terms energy: -68.737295 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -10.116 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -107.933964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.933964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.933964 (E_RNA) where: Base-Base interactions energy: -36.475 where: short stacking energy: -24.505 Base-Backbone interact. energy: -1.934 local terms energy: -69.525246 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -13.111 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: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -386.179413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.179413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.179413 (E_RNA) where: Base-Base interactions energy: -270.912 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.002 local terms energy: -115.264840 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -395.870578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.870578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.870578 (E_RNA) where: Base-Base interactions energy: -268.646 where: short stacking energy: -121.857 Base-Backbone interact. energy: -0.906 local terms energy: -126.318872 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -38.152 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -364.079179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.079179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.079179 (E_RNA) where: Base-Base interactions energy: -244.359 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.599 local terms energy: -119.121049 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -372.814907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.814907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.814907 (E_RNA) where: Base-Base interactions energy: -255.714 where: short stacking energy: -118.549 Base-Backbone interact. energy: -0.249 local terms energy: -116.851468 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -35.369 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: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -374.815105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.815105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.815105 (E_RNA) where: Base-Base interactions energy: -251.962 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.330 local terms energy: -122.523145 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -333.284024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.284024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.284024 (E_RNA) where: Base-Base interactions energy: -227.329 where: short stacking energy: -94.654 Base-Backbone interact. energy: -0.359 local terms energy: -105.596240 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -27.707 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: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -258.731218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.731218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.731218 (E_RNA) where: Base-Base interactions energy: -185.108 where: short stacking energy: -80.989 Base-Backbone interact. energy: -0.021 local terms energy: -73.602797 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -21.909 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -120.819268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.819268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.819268 (E_RNA) where: Base-Base interactions energy: -53.309 where: short stacking energy: -26.758 Base-Backbone interact. energy: -0.750 local terms energy: -66.760078 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -5.830 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: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -117.470349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.470349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.470349 (E_RNA) where: Base-Base interactions energy: -42.734 where: short stacking energy: -33.495 Base-Backbone interact. energy: -1.135 local terms energy: -73.601419 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -102.814535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.814535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.814535 (E_RNA) where: Base-Base interactions energy: -24.800 where: short stacking energy: -18.082 Base-Backbone interact. energy: 0.091 local terms energy: -78.105107 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -15.644 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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -391.141267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.141267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.141267 (E_RNA) where: Base-Base interactions energy: -263.092 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.150 local terms energy: -127.898490 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -388.619659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.619659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.619659 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.239 local terms energy: -125.158538 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -37.052 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -361.587833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.587833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.587833 (E_RNA) where: Base-Base interactions energy: -242.185 where: short stacking energy: -101.118 Base-Backbone interact. energy: -0.731 local terms energy: -118.671934 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -374.366752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.366752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.366752 (E_RNA) where: Base-Base interactions energy: -250.743 where: short stacking energy: -112.039 Base-Backbone interact. energy: -0.006 local terms energy: -123.617789 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -329.347125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.347125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.347125 (E_RNA) where: Base-Base interactions energy: -220.281 where: short stacking energy: -87.528 Base-Backbone interact. energy: 1.082 local terms energy: -110.147807 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -372.472995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.472995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.472995 (E_RNA) where: Base-Base interactions energy: -246.423 where: short stacking energy: -110.088 Base-Backbone interact. energy: -0.480 local terms energy: -125.570451 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -240.365330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.365330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.365330 (E_RNA) where: Base-Base interactions energy: -153.788 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.532 local terms energy: -86.045856 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -121.745052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.745052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.745052 (E_RNA) where: Base-Base interactions energy: -49.414 where: short stacking energy: -41.232 Base-Backbone interact. energy: 0.549 local terms energy: -72.879851 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -6.957 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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -116.002857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.002857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.002857 (E_RNA) where: Base-Base interactions energy: -38.239 where: short stacking energy: -35.172 Base-Backbone interact. energy: 2.302 local terms energy: -80.065892 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -110.475313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.475313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.475313 (E_RNA) where: Base-Base interactions energy: -44.987 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.192 local terms energy: -65.295822 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -381.770062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.770062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.770062 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -102.721 Base-Backbone interact. energy: 0.309 local terms energy: -124.347241 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -31.656 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -380.165752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.165752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.165752 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -112.427 Base-Backbone interact. energy: -0.038 local terms energy: -125.809541 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -34.701 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -357.219356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.219356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.219356 (E_RNA) where: Base-Base interactions energy: -251.118 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.270 local terms energy: -105.831335 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -27.537 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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -343.247521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.247521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.247521 (E_RNA) where: Base-Base interactions energy: -228.621 where: short stacking energy: -101.510 Base-Backbone interact. energy: 0.004 local terms energy: -114.631146 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -364.487360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.487360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.487360 (E_RNA) where: Base-Base interactions energy: -251.782 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.030 local terms energy: -112.675597 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -34.248 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: 351 Temperature: 1.150000 Total energy: -353.582316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.582316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.582316 (E_RNA) where: Base-Base interactions energy: -248.765 where: short stacking energy: -104.890 Base-Backbone interact. energy: 1.568 local terms energy: -106.384991 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -271.028834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.028834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.028834 (E_RNA) where: Base-Base interactions energy: -168.097 where: short stacking energy: -81.018 Base-Backbone interact. energy: -0.231 local terms energy: -102.700815 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -121.582835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.582835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.582835 (E_RNA) where: Base-Base interactions energy: -50.450 where: short stacking energy: -47.662 Base-Backbone interact. energy: -0.178 local terms energy: -70.954360 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -107.586696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.586696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.586696 (E_RNA) where: Base-Base interactions energy: -46.350 where: short stacking energy: -38.259 Base-Backbone interact. energy: 0.013 local terms energy: -61.249672 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -3.751 tors. eta vs tors. theta energy: 3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -107.564444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.564444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.564444 (E_RNA) where: Base-Base interactions energy: -40.628 where: short stacking energy: -34.455 Base-Backbone interact. energy: -0.202 local terms energy: -66.733956 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: 3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -390.497250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.497250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.497250 (E_RNA) where: Base-Base interactions energy: -266.353 where: short stacking energy: -124.998 Base-Backbone interact. energy: -0.089 local terms energy: -124.055867 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -37.655 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -387.480640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.480640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.480640 (E_RNA) where: Base-Base interactions energy: -270.593 where: short stacking energy: -107.370 Base-Backbone interact. energy: -0.011 local terms energy: -116.876763 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -355.441319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.441319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.441319 (E_RNA) where: Base-Base interactions energy: -246.800 where: short stacking energy: -112.940 Base-Backbone interact. energy: 1.865 local terms energy: -110.505588 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -341.010082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.010082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.010082 (E_RNA) where: Base-Base interactions energy: -232.756 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.140 local terms energy: -108.114831 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -26.973 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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -365.891357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.891357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.891357 (E_RNA) where: Base-Base interactions energy: -245.596 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.758 local terms energy: -119.537571 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -32.771 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -350.836675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.836675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.836675 (E_RNA) where: Base-Base interactions energy: -239.949 where: short stacking energy: -109.874 Base-Backbone interact. energy: 0.032 local terms energy: -110.919334 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -34.105 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: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -299.333531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.333531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.333531 (E_RNA) where: Base-Base interactions energy: -212.041 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.370 local terms energy: -86.921979 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -124.426653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.426653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.426653 (E_RNA) where: Base-Base interactions energy: -56.410 where: short stacking energy: -39.798 Base-Backbone interact. energy: -1.567 local terms energy: -66.449888 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -112.568027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.568027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.568027 (E_RNA) where: Base-Base interactions energy: -43.422 where: short stacking energy: -38.510 Base-Backbone interact. energy: -1.528 local terms energy: -67.617844 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -108.229939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.229939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.229939 (E_RNA) where: Base-Base interactions energy: -44.735 where: short stacking energy: -20.367 Base-Backbone interact. energy: 1.105 local terms energy: -64.599899 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: 3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -385.147008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.147008 (E_RNA) where: Base-Base interactions energy: -259.864 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.058 local terms energy: -125.224950 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -35.832 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -389.410410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.410410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.410410 (E_RNA) where: Base-Base interactions energy: -258.479 where: short stacking energy: -110.269 Base-Backbone interact. energy: -0.039 local terms energy: -130.892220 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -353.946576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.946576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.946576 (E_RNA) where: Base-Base interactions energy: -240.703 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.092 local terms energy: -113.151791 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -368.727530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.727530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.727530 (E_RNA) where: Base-Base interactions energy: -246.201 where: short stacking energy: -108.029 Base-Backbone interact. energy: -0.402 local terms energy: -122.124428 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -330.780137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.780137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.780137 (E_RNA) where: Base-Base interactions energy: -227.557 where: short stacking energy: -97.696 Base-Backbone interact. energy: -0.287 local terms energy: -102.935487 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -30.050 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -362.471063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.471063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.471063 (E_RNA) where: Base-Base interactions energy: -244.648 where: short stacking energy: -108.103 Base-Backbone interact. energy: -0.001 local terms energy: -117.822208 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -32.510 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -277.571378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.571378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.571378 (E_RNA) where: Base-Base interactions energy: -180.592 where: short stacking energy: -82.816 Base-Backbone interact. energy: -0.831 local terms energy: -96.149120 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -125.517313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.517313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.517313 (E_RNA) where: Base-Base interactions energy: -52.387 where: short stacking energy: -52.167 Base-Backbone interact. energy: -0.232 local terms energy: -72.898125 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -115.011478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.011478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.011478 (E_RNA) where: Base-Base interactions energy: -32.334 where: short stacking energy: -30.685 Base-Backbone interact. energy: -0.107 local terms energy: -82.570657 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -9.391 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -114.401608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.401608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.401608 (E_RNA) where: Base-Base interactions energy: -42.418 where: short stacking energy: -27.945 Base-Backbone interact. energy: -0.485 local terms energy: -71.498923 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -386.504355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.504355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.504355 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -110.529 Base-Backbone interact. energy: -0.638 local terms energy: -126.748103 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -387.339185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.339185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.339185 (E_RNA) where: Base-Base interactions energy: -257.127 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.634 local terms energy: -129.578367 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -378.390593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.390593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.390593 (E_RNA) where: Base-Base interactions energy: -258.582 where: short stacking energy: -113.562 Base-Backbone interact. energy: -0.086 local terms energy: -119.722717 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -350.964209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.964209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.964209 (E_RNA) where: Base-Base interactions energy: -246.036 where: short stacking energy: -96.542 Base-Backbone interact. energy: -0.024 local terms energy: -104.904490 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -347.013315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.013315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.013315 (E_RNA) where: Base-Base interactions energy: -233.597 where: short stacking energy: -104.829 Base-Backbone interact. energy: 0.814 local terms energy: -114.230517 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -353.423912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.423912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.423912 (E_RNA) where: Base-Base interactions energy: -242.389 where: short stacking energy: -113.247 Base-Backbone interact. energy: -0.434 local terms energy: -110.600724 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -33.687 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -268.927571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.927571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.927571 (E_RNA) where: Base-Base interactions energy: -180.331 where: short stacking energy: -76.520 Base-Backbone interact. energy: -0.767 local terms energy: -87.829024 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -21.070 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -128.494961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.494961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.494961 (E_RNA) where: Base-Base interactions energy: -53.791 where: short stacking energy: -38.421 Base-Backbone interact. energy: -0.616 local terms energy: -74.088202 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -105.462246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.462246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.462246 (E_RNA) where: Base-Base interactions energy: -29.480 where: short stacking energy: -27.873 Base-Backbone interact. energy: -0.225 local terms energy: -75.757009 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -12.073 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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -115.014902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.014902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.014902 (E_RNA) where: Base-Base interactions energy: -47.596 where: short stacking energy: -40.968 Base-Backbone interact. energy: 1.527 local terms energy: -68.945296 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: 1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -386.306295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.306295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.306295 (E_RNA) where: Base-Base interactions energy: -263.519 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.055 local terms energy: -122.732889 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -31.945 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -376.841947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.841947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.841947 (E_RNA) where: Base-Base interactions energy: -255.181 where: short stacking energy: -110.075 Base-Backbone interact. energy: 0.530 local terms energy: -122.190871 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -375.524696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.524696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.524696 (E_RNA) where: Base-Base interactions energy: -255.916 where: short stacking energy: -112.841 Base-Backbone interact. energy: -1.229 local terms energy: -118.379465 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -337.124975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.124975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.124975 (E_RNA) where: Base-Base interactions energy: -223.767 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.108 local terms energy: -113.250011 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -341.774548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.774548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.774548 (E_RNA) where: Base-Base interactions energy: -226.777 where: short stacking energy: -101.645 Base-Backbone interact. energy: -0.001 local terms energy: -114.996356 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -348.672376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.672376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.672376 (E_RNA) where: Base-Base interactions energy: -238.751 where: short stacking energy: -99.613 Base-Backbone interact. energy: -0.196 local terms energy: -109.725288 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -31.768 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -303.182322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.182322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.182322 (E_RNA) where: Base-Base interactions energy: -211.152 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.276 local terms energy: -91.754914 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -21.572 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: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -132.507250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.507250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.507250 (E_RNA) where: Base-Base interactions energy: -50.889 where: short stacking energy: -47.189 Base-Backbone interact. energy: -0.153 local terms energy: -81.464654 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -133.854784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.854784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.854784 (E_RNA) where: Base-Base interactions energy: -64.767 where: short stacking energy: -45.141 Base-Backbone interact. energy: 0.164 local terms energy: -69.251743 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -108.616497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.616497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.616497 (E_RNA) where: Base-Base interactions energy: -42.209 where: short stacking energy: -42.209 Base-Backbone interact. energy: -0.171 local terms energy: -66.236509 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -4.248 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: 356 Temperature: 0.900000 Total energy: -405.295728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.295728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.295728 (E_RNA) where: Base-Base interactions energy: -270.524 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.103 local terms energy: -134.669486 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -390.758324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.758324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.758324 (E_RNA) where: Base-Base interactions energy: -265.545 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.001 local terms energy: -125.211919 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -385.889030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.889030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.889030 (E_RNA) where: Base-Base interactions energy: -265.952 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.921 local terms energy: -119.016606 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -353.027854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.027854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.027854 (E_RNA) where: Base-Base interactions energy: -241.596 where: short stacking energy: -101.205 Base-Backbone interact. energy: -0.003 local terms energy: -111.428549 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -357.397942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.397942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.397942 (E_RNA) where: Base-Base interactions energy: -243.148 where: short stacking energy: -103.816 Base-Backbone interact. energy: 1.112 local terms energy: -115.362125 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -316.732233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732233 (E_RNA) where: Base-Base interactions energy: -220.609 where: short stacking energy: -84.216 Base-Backbone interact. energy: 0.016 local terms energy: -96.139043 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -288.397607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.397607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.397607 (E_RNA) where: Base-Base interactions energy: -192.734 where: short stacking energy: -90.427 Base-Backbone interact. energy: 0.806 local terms energy: -96.469570 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -131.752743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.752743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.752743 (E_RNA) where: Base-Base interactions energy: -46.248 where: short stacking energy: -43.197 Base-Backbone interact. energy: 0.135 local terms energy: -85.639157 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -111.661433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.661433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.661433 (E_RNA) where: Base-Base interactions energy: -40.282 where: short stacking energy: -40.716 Base-Backbone interact. energy: 0.231 local terms energy: -71.610382 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: 0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -108.945259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.945259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.945259 (E_RNA) where: Base-Base interactions energy: -41.189 where: short stacking energy: -25.204 Base-Backbone interact. energy: -0.353 local terms energy: -67.403348 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -12.994 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -394.661669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.661669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.661669 (E_RNA) where: Base-Base interactions energy: -266.098 where: short stacking energy: -116.454 Base-Backbone interact. energy: 0.029 local terms energy: -128.592966 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -388.476288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.476288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.476288 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -115.451 Base-Backbone interact. energy: -0.018 local terms energy: -120.314131 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -371.610578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.610578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.610578 (E_RNA) where: Base-Base interactions energy: -250.217 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.317 local terms energy: -121.076324 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -369.590747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.590747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.590747 (E_RNA) where: Base-Base interactions energy: -251.928 where: short stacking energy: -111.218 Base-Backbone interact. energy: -1.922 local terms energy: -115.740677 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -330.647962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.647962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.647962 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -95.464 Base-Backbone interact. energy: -0.166 local terms energy: -101.683921 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -28.445 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -306.253014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.253014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.253014 (E_RNA) where: Base-Base interactions energy: -208.156 where: short stacking energy: -78.352 Base-Backbone interact. energy: -0.442 local terms energy: -97.654572 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -257.973815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.973815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.973815 (E_RNA) where: Base-Base interactions energy: -152.227 where: short stacking energy: -67.416 Base-Backbone interact. energy: -0.324 local terms energy: -105.422644 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -20.218 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -149.234096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.234096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.234096 (E_RNA) where: Base-Base interactions energy: -82.986 where: short stacking energy: -30.857 Base-Backbone interact. energy: 0.707 local terms energy: -66.955737 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -106.427831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.427831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.427831 (E_RNA) where: Base-Base interactions energy: -33.723 where: short stacking energy: -30.383 Base-Backbone interact. energy: -0.543 local terms energy: -72.161270 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: 0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -142.162845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.162845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.162845 (E_RNA) where: Base-Base interactions energy: -68.683 where: short stacking energy: -34.547 Base-Backbone interact. energy: -0.073 local terms energy: -73.407613 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -11.985 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -389.371607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.371607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.371607 (E_RNA) where: Base-Base interactions energy: -263.203 where: short stacking energy: -118.098 Base-Backbone interact. energy: -0.426 local terms energy: -125.742898 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -378.943349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.943349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943349 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -115.736 Base-Backbone interact. energy: -0.855 local terms energy: -122.894790 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -378.056445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.056445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.056445 (E_RNA) where: Base-Base interactions energy: -250.946 where: short stacking energy: -115.042 Base-Backbone interact. energy: -0.006 local terms energy: -127.103602 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -32.280 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -372.048471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.048471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.048471 (E_RNA) where: Base-Base interactions energy: -251.094 where: short stacking energy: -111.269 Base-Backbone interact. energy: -0.003 local terms energy: -120.951238 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -314.304422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.304422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.304422 (E_RNA) where: Base-Base interactions energy: -223.572 where: short stacking energy: -86.548 Base-Backbone interact. energy: -0.249 local terms energy: -90.483379 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -331.633133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.633133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.633133 (E_RNA) where: Base-Base interactions energy: -218.790 where: short stacking energy: -97.160 Base-Backbone interact. energy: -0.164 local terms energy: -112.679368 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -268.282616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.282616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.282616 (E_RNA) where: Base-Base interactions energy: -182.866 where: short stacking energy: -73.334 Base-Backbone interact. energy: -0.306 local terms energy: -85.110427 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -14.684 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: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -182.065967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.065967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.065967 (E_RNA) where: Base-Base interactions energy: -110.478 where: short stacking energy: -52.800 Base-Backbone interact. energy: -0.121 local terms energy: -71.467493 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -142.700743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.700743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.700743 (E_RNA) where: Base-Base interactions energy: -72.251 where: short stacking energy: -42.281 Base-Backbone interact. energy: 0.197 local terms energy: -70.646935 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -105.377229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.377229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.377229 (E_RNA) where: Base-Base interactions energy: -46.211 where: short stacking energy: -28.103 Base-Backbone interact. energy: 2.836 local terms energy: -62.002203 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -394.973480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.973480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.973480 (E_RNA) where: Base-Base interactions energy: -261.130 where: short stacking energy: -116.597 Base-Backbone interact. energy: -0.007 local terms energy: -133.836372 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -380.401127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.401127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.401127 (E_RNA) where: Base-Base interactions energy: -254.683 where: short stacking energy: -113.449 Base-Backbone interact. energy: -0.000 local terms energy: -125.717712 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -34.037 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -387.299851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.299851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.299851 (E_RNA) where: Base-Base interactions energy: -258.024 where: short stacking energy: -115.169 Base-Backbone interact. energy: -0.498 local terms energy: -128.777876 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -35.402 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: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -377.017690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.017690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.017690 (E_RNA) where: Base-Base interactions energy: -255.345 where: short stacking energy: -113.880 Base-Backbone interact. energy: -0.418 local terms energy: -121.254211 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -317.420926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.420926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.420926 (E_RNA) where: Base-Base interactions energy: -215.655 where: short stacking energy: -83.244 Base-Backbone interact. energy: -0.877 local terms energy: -100.889161 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -24.350 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -329.969962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.969962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.969962 (E_RNA) where: Base-Base interactions energy: -229.544 where: short stacking energy: -91.024 Base-Backbone interact. energy: -0.225 local terms energy: -100.200700 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -272.307939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.307939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.307939 (E_RNA) where: Base-Base interactions energy: -185.678 where: short stacking energy: -76.935 Base-Backbone interact. energy: -0.620 local terms energy: -86.009151 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -188.779183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.779183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.779183 (E_RNA) where: Base-Base interactions energy: -105.614 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.440 local terms energy: -82.724841 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -116.363552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.363552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.363552 (E_RNA) where: Base-Base interactions energy: -46.197 where: short stacking energy: -24.097 Base-Backbone interact. energy: -0.597 local terms energy: -69.570403 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -102.268688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.268688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.268688 (E_RNA) where: Base-Base interactions energy: -37.772 where: short stacking energy: -37.180 Base-Backbone interact. energy: 2.671 local terms energy: -67.167527 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -399.155645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.155645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.155645 (E_RNA) where: Base-Base interactions energy: -277.203 where: short stacking energy: -116.632 Base-Backbone interact. energy: -0.621 local terms energy: -121.332198 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -389.357045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.357045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.357045 (E_RNA) where: Base-Base interactions energy: -260.882 where: short stacking energy: -118.522 Base-Backbone interact. energy: 0.073 local terms energy: -128.547675 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -372.399574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.399574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.399574 (E_RNA) where: Base-Base interactions energy: -245.212 where: short stacking energy: -108.065 Base-Backbone interact. energy: -0.018 local terms energy: -127.170204 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -36.915 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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -364.525127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.525127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.525127 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -103.702 Base-Backbone interact. energy: -0.118 local terms energy: -120.997271 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -335.247744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.247744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.247744 (E_RNA) where: Base-Base interactions energy: -222.236 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.350 local terms energy: -112.662013 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -26.905 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: 360 Temperature: 1.150000 Total energy: -300.639611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.639611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.639611 (E_RNA) where: Base-Base interactions energy: -214.244 where: short stacking energy: -80.854 Base-Backbone interact. energy: -0.137 local terms energy: -86.259454 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -277.291922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.291922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.291922 (E_RNA) where: Base-Base interactions energy: -179.878 where: short stacking energy: -84.901 Base-Backbone interact. energy: -0.107 local terms energy: -97.307698 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -124.901689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.901689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.901689 (E_RNA) where: Base-Base interactions energy: -63.698 where: short stacking energy: -46.459 Base-Backbone interact. energy: -0.481 local terms energy: -60.723629 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -111.364656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.364656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.364656 (E_RNA) where: Base-Base interactions energy: -35.584 where: short stacking energy: -35.832 Base-Backbone interact. energy: -0.264 local terms energy: -75.516391 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -116.837642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.837642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.837642 (E_RNA) where: Base-Base interactions energy: -51.682 where: short stacking energy: -30.632 Base-Backbone interact. energy: -1.238 local terms energy: -63.917718 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -386.889578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.889578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.889578 (E_RNA) where: Base-Base interactions energy: -264.881 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.033 local terms energy: -121.975446 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -33.743 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -383.338006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.338006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.338006 (E_RNA) where: Base-Base interactions energy: -257.016 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.619 local terms energy: -125.703298 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -36.120 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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -375.125203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.125203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.125203 (E_RNA) where: Base-Base interactions energy: -262.727 where: short stacking energy: -116.688 Base-Backbone interact. energy: 0.155 local terms energy: -112.553648 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -358.037832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.037832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.037832 (E_RNA) where: Base-Base interactions energy: -243.224 where: short stacking energy: -110.202 Base-Backbone interact. energy: 0.840 local terms energy: -115.653428 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -335.340357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.340357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.340357 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.110 local terms energy: -108.110037 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -316.006048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.006048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.006048 (E_RNA) where: Base-Base interactions energy: -211.859 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.213 local terms energy: -103.934726 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -297.255306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.255306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.255306 (E_RNA) where: Base-Base interactions energy: -199.320 where: short stacking energy: -84.114 Base-Backbone interact. energy: -2.043 local terms energy: -95.893208 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -129.908492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.908492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.908492 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -37.773 Base-Backbone interact. energy: -0.123 local terms energy: -81.167804 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: 3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -114.049117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.049117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.049117 (E_RNA) where: Base-Base interactions energy: -43.123 where: short stacking energy: -32.751 Base-Backbone interact. energy: -0.644 local terms energy: -70.282689 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: 3.174 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: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -121.675807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.675807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.675807 (E_RNA) where: Base-Base interactions energy: -52.542 where: short stacking energy: -33.167 Base-Backbone interact. energy: -0.366 local terms energy: -68.768578 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -390.774601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.774601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.774601 (E_RNA) where: Base-Base interactions energy: -268.868 where: short stacking energy: -121.190 Base-Backbone interact. energy: -0.042 local terms energy: -121.864456 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -389.198777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.198777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.198777 (E_RNA) where: Base-Base interactions energy: -256.836 where: short stacking energy: -114.660 Base-Backbone interact. energy: -0.007 local terms energy: -132.356158 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -384.337656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.337656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.337656 (E_RNA) where: Base-Base interactions energy: -256.788 where: short stacking energy: -117.835 Base-Backbone interact. energy: -0.130 local terms energy: -127.419909 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -371.101852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.101852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.101852 (E_RNA) where: Base-Base interactions energy: -253.640 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.585 local terms energy: -116.876592 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -323.417105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.417105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.417105 (E_RNA) where: Base-Base interactions energy: -210.978 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.766 local terms energy: -111.672592 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -302.862940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.862940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.862940 (E_RNA) where: Base-Base interactions energy: -212.291 where: short stacking energy: -76.918 Base-Backbone interact. energy: 1.222 local terms energy: -91.793924 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -301.407353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.407353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.407353 (E_RNA) where: Base-Base interactions energy: -210.441 where: short stacking energy: -78.583 Base-Backbone interact. energy: 0.240 local terms energy: -91.206187 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -121.637437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.637437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.637437 (E_RNA) where: Base-Base interactions energy: -42.329 where: short stacking energy: -39.662 Base-Backbone interact. energy: 0.234 local terms energy: -79.542714 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -5.455 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -110.174744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.174744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.174744 (E_RNA) where: Base-Base interactions energy: -44.924 where: short stacking energy: -27.833 Base-Backbone interact. energy: -0.492 local terms energy: -64.758614 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: 2.360 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: 362 Temperature: 1.350000 Total energy: -115.939779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.939779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.939779 (E_RNA) where: Base-Base interactions energy: -44.819 where: short stacking energy: -27.029 Base-Backbone interact. energy: 1.745 local terms energy: -72.866310 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -389.441803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.441803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.441803 (E_RNA) where: Base-Base interactions energy: -262.408 where: short stacking energy: -115.118 Base-Backbone interact. energy: -0.021 local terms energy: -127.012404 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -33.863 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -373.318627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.318627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.318627 (E_RNA) where: Base-Base interactions energy: -251.366 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.267 local terms energy: -121.685650 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -381.543221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.543221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.543221 (E_RNA) where: Base-Base interactions energy: -254.346 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.241 local terms energy: -126.956541 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -373.307016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.307016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.307016 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -112.279 Base-Backbone interact. energy: -0.672 local terms energy: -122.019138 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -33.200 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: 363 Temperature: 1.100000 Total energy: -337.885430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.885430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.885430 (E_RNA) where: Base-Base interactions energy: -218.203 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.582 local terms energy: -119.099936 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -322.167808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.167808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.167808 (E_RNA) where: Base-Base interactions energy: -221.018 where: short stacking energy: -85.231 Base-Backbone interact. energy: -0.135 local terms energy: -101.014839 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -282.926925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.926925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.926925 (E_RNA) where: Base-Base interactions energy: -190.027 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.132 local terms energy: -92.767883 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -25.827 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -177.709392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.709392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.709392 (E_RNA) where: Base-Base interactions energy: -96.003 where: short stacking energy: -54.527 Base-Backbone interact. energy: -0.229 local terms energy: -81.477745 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -10.418 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -116.027972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.027972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.027972 (E_RNA) where: Base-Base interactions energy: -44.757 where: short stacking energy: -42.726 Base-Backbone interact. energy: -0.144 local terms energy: -71.126762 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -10.940 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -111.233870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.233870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.233870 (E_RNA) where: Base-Base interactions energy: -41.483 where: short stacking energy: -33.842 Base-Backbone interact. energy: -0.165 local terms energy: -69.585864 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -395.744874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.744874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.744874 (E_RNA) where: Base-Base interactions energy: -271.444 where: short stacking energy: -117.791 Base-Backbone interact. energy: -0.970 local terms energy: -123.331337 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -39.543 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -382.841627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.841627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.841627 (E_RNA) where: Base-Base interactions energy: -258.753 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.412 local terms energy: -123.677320 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -35.403 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: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -387.727529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.727529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.727529 (E_RNA) where: Base-Base interactions energy: -268.358 where: short stacking energy: -119.253 Base-Backbone interact. energy: -0.362 local terms energy: -119.007529 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -364.747350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.747350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.747350 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -106.811 Base-Backbone interact. energy: -0.094 local terms energy: -109.914926 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -329.958859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.958859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.958859 (E_RNA) where: Base-Base interactions energy: -225.741 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.345 local terms energy: -103.873094 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -301.562313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.562313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.562313 (E_RNA) where: Base-Base interactions energy: -205.664 where: short stacking energy: -84.524 Base-Backbone interact. energy: -0.326 local terms energy: -95.572211 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -263.949139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.949139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.949139 (E_RNA) where: Base-Base interactions energy: -183.848 where: short stacking energy: -71.819 Base-Backbone interact. energy: -0.901 local terms energy: -79.200226 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -180.846039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.846039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.846039 (E_RNA) where: Base-Base interactions energy: -93.821 where: short stacking energy: -44.229 Base-Backbone interact. energy: -0.712 local terms energy: -86.312785 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -11.922 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -126.023848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.023848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.023848 (E_RNA) where: Base-Base interactions energy: -49.197 where: short stacking energy: -45.698 Base-Backbone interact. energy: -1.364 local terms energy: -75.463490 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -111.683224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.683224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.683224 (E_RNA) where: Base-Base interactions energy: -44.193 where: short stacking energy: -31.585 Base-Backbone interact. energy: 0.151 local terms energy: -67.641062 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -392.655690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.655690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.655690 (E_RNA) where: Base-Base interactions energy: -266.453 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.270 local terms energy: -125.932975 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -391.015543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.015543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.015543 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.153 local terms energy: -128.051059 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -33.241 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -376.026764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.026764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.026764 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -111.955 Base-Backbone interact. energy: -0.009 local terms energy: -121.108849 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -376.488729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.488729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.488729 (E_RNA) where: Base-Base interactions energy: -256.112 where: short stacking energy: -120.120 Base-Backbone interact. energy: -0.224 local terms energy: -120.153203 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -332.842624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.842624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.842624 (E_RNA) where: Base-Base interactions energy: -223.208 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.216 local terms energy: -109.418297 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -293.054705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.054705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.054705 (E_RNA) where: Base-Base interactions energy: -192.638 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.231 local terms energy: -100.184902 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -295.261855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.261855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.261855 (E_RNA) where: Base-Base interactions energy: -191.783 where: short stacking energy: -86.214 Base-Backbone interact. energy: -0.015 local terms energy: -103.463964 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -169.114461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.114461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.114461 (E_RNA) where: Base-Base interactions energy: -96.209 where: short stacking energy: -48.473 Base-Backbone interact. energy: -0.545 local terms energy: -72.359630 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -110.109174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.109174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.109174 (E_RNA) where: Base-Base interactions energy: -48.169 where: short stacking energy: -35.781 Base-Backbone interact. energy: -0.156 local terms energy: -61.783945 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -103.324298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.324298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.324298 (E_RNA) where: Base-Base interactions energy: -34.419 where: short stacking energy: -33.994 Base-Backbone interact. energy: 2.246 local terms energy: -71.150924 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -402.323289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.323289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.323289 (E_RNA) where: Base-Base interactions energy: -275.697 where: short stacking energy: -128.412 Base-Backbone interact. energy: -0.024 local terms energy: -126.601557 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -37.602 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -397.219372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.219372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.219372 (E_RNA) where: Base-Base interactions energy: -274.741 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.001 local terms energy: -122.477256 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -382.806317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.806317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.806317 (E_RNA) where: Base-Base interactions energy: -266.806 where: short stacking energy: -120.690 Base-Backbone interact. energy: 0.166 local terms energy: -116.166771 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -363.254125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.254125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.254125 (E_RNA) where: Base-Base interactions energy: -248.859 where: short stacking energy: -108.251 Base-Backbone interact. energy: -0.158 local terms energy: -114.237887 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -344.919014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.919014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.919014 (E_RNA) where: Base-Base interactions energy: -239.185 where: short stacking energy: -105.127 Base-Backbone interact. energy: -0.866 local terms energy: -104.868348 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -31.422 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: 366 Temperature: 1.150000 Total energy: -309.640462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.640462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.640462 (E_RNA) where: Base-Base interactions energy: -202.850 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.320 local terms energy: -106.470990 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -263.158447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.158447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.158447 (E_RNA) where: Base-Base interactions energy: -185.573 where: short stacking energy: -81.779 Base-Backbone interact. energy: 0.358 local terms energy: -77.943239 where: bonds (distance) C4'-P energy: -8.586 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -199.845809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.845809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.845809 (E_RNA) where: Base-Base interactions energy: -125.597 where: short stacking energy: -60.292 Base-Backbone interact. energy: -0.470 local terms energy: -73.779241 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -113.249460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.249460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.249460 (E_RNA) where: Base-Base interactions energy: -41.633 where: short stacking energy: -36.293 Base-Backbone interact. energy: 0.746 local terms energy: -72.362374 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -8.888 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -98.954546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.954546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.954546 (E_RNA) where: Base-Base interactions energy: -36.640 where: short stacking energy: -34.466 Base-Backbone interact. energy: -0.422 local terms energy: -61.892546 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -392.727953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.727953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.727953 (E_RNA) where: Base-Base interactions energy: -263.058 where: short stacking energy: -118.635 Base-Backbone interact. energy: -1.591 local terms energy: -128.079470 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -38.703 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -374.950892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.950892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.950892 (E_RNA) where: Base-Base interactions energy: -251.679 where: short stacking energy: -118.915 Base-Backbone interact. energy: -0.021 local terms energy: -123.250629 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -381.793582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.793582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.793582 (E_RNA) where: Base-Base interactions energy: -261.675 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.001 local terms energy: -120.117311 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -372.789557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.789557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.789557 (E_RNA) where: Base-Base interactions energy: -253.971 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.002 local terms energy: -118.817239 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -338.159115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.159115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.159115 (E_RNA) where: Base-Base interactions energy: -236.282 where: short stacking energy: -103.269 Base-Backbone interact. energy: -0.121 local terms energy: -101.755383 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -339.936434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.936434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.936434 (E_RNA) where: Base-Base interactions energy: -238.159 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.289 local terms energy: -101.488832 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -231.645661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.645661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.645661 (E_RNA) where: Base-Base interactions energy: -146.012 where: short stacking energy: -70.127 Base-Backbone interact. energy: 1.715 local terms energy: -87.349035 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -201.062480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.062480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.062480 (E_RNA) where: Base-Base interactions energy: -125.713 where: short stacking energy: -60.284 Base-Backbone interact. energy: -0.070 local terms energy: -75.280109 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -108.807231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.807231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.807231 (E_RNA) where: Base-Base interactions energy: -43.083 where: short stacking energy: -21.570 Base-Backbone interact. energy: -0.825 local terms energy: -64.898991 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -9.529 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -110.349731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.349731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.349731 (E_RNA) where: Base-Base interactions energy: -46.983 where: short stacking energy: -46.142 Base-Backbone interact. energy: -0.146 local terms energy: -63.220550 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -7.690 flat angles P-C4'-P energy: -10.199 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -397.208277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.208277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.208277 (E_RNA) where: Base-Base interactions energy: -266.558 where: short stacking energy: -120.603 Base-Backbone interact. energy: -1.683 local terms energy: -128.967177 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -400.636650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.636650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.636650 (E_RNA) where: Base-Base interactions energy: -264.014 where: short stacking energy: -119.063 Base-Backbone interact. energy: -1.725 local terms energy: -134.897243 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -383.326477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.326477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.326477 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.595 local terms energy: -122.569924 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -367.333353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.333353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.333353 (E_RNA) where: Base-Base interactions energy: -262.324 where: short stacking energy: -119.581 Base-Backbone interact. energy: -1.648 local terms energy: -103.361301 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -342.940601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.940601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.940601 (E_RNA) where: Base-Base interactions energy: -227.368 where: short stacking energy: -98.055 Base-Backbone interact. energy: -0.030 local terms energy: -115.542236 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -320.789814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.789814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.789814 (E_RNA) where: Base-Base interactions energy: -221.286 where: short stacking energy: -93.143 Base-Backbone interact. energy: -0.848 local terms energy: -98.655701 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -267.271115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.271115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.271115 (E_RNA) where: Base-Base interactions energy: -180.410 where: short stacking energy: -69.336 Base-Backbone interact. energy: 2.783 local terms energy: -89.644808 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -196.072040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.072040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.072040 (E_RNA) where: Base-Base interactions energy: -105.098 where: short stacking energy: -49.847 Base-Backbone interact. energy: 0.771 local terms energy: -91.745495 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -9.286 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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -104.491903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.491903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.491903 (E_RNA) where: Base-Base interactions energy: -45.321 where: short stacking energy: -37.299 Base-Backbone interact. energy: -0.018 local terms energy: -59.153694 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: 5.933 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -111.960368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.960368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.960368 (E_RNA) where: Base-Base interactions energy: -34.746 where: short stacking energy: -23.847 Base-Backbone interact. energy: 3.267 local terms energy: -80.482112 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -391.893710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.893710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.893710 (E_RNA) where: Base-Base interactions energy: -258.310 where: short stacking energy: -118.027 Base-Backbone interact. energy: -0.955 local terms energy: -132.627939 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -36.833 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -390.271804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.271804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.271804 (E_RNA) where: Base-Base interactions energy: -269.291 where: short stacking energy: -124.224 Base-Backbone interact. energy: -1.064 local terms energy: -119.917496 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -381.346811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.346811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.346811 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.005 local terms energy: -120.821940 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -342.220595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.220595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.220595 (E_RNA) where: Base-Base interactions energy: -225.545 where: short stacking energy: -95.822 Base-Backbone interact. energy: -0.302 local terms energy: -116.374455 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -357.350954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.350954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.350954 (E_RNA) where: Base-Base interactions energy: -248.112 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.178 local terms energy: -109.061794 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -316.191591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.191591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.191591 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -88.787 Base-Backbone interact. energy: 0.509 local terms energy: -95.370879 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -251.544737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.544737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.544737 (E_RNA) where: Base-Base interactions energy: -154.720 where: short stacking energy: -69.943 Base-Backbone interact. energy: 0.841 local terms energy: -97.665843 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -179.853891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.853891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.853891 (E_RNA) where: Base-Base interactions energy: -94.068 where: short stacking energy: -46.096 Base-Backbone interact. energy: 0.892 local terms energy: -86.677702 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -9.074 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -108.886917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.886917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.886917 (E_RNA) where: Base-Base interactions energy: -46.004 where: short stacking energy: -33.306 Base-Backbone interact. energy: 0.276 local terms energy: -63.158925 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -106.710194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.710194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.710194 (E_RNA) where: Base-Base interactions energy: -31.251 where: short stacking energy: -26.433 Base-Backbone interact. energy: -0.898 local terms energy: -74.560863 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -394.927527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.927527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.927527 (E_RNA) where: Base-Base interactions energy: -269.746 where: short stacking energy: -123.529 Base-Backbone interact. energy: -0.656 local terms energy: -124.525483 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -388.962813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.962813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.962813 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -118.566 Base-Backbone interact. energy: -2.322 local terms energy: -126.629275 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -381.331206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331206 (E_RNA) where: Base-Base interactions energy: -248.346 where: short stacking energy: -111.039 Base-Backbone interact. energy: -0.080 local terms energy: -132.905738 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -334.614755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.614755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.614755 (E_RNA) where: Base-Base interactions energy: -232.573 where: short stacking energy: -99.503 Base-Backbone interact. energy: -0.129 local terms energy: -101.912545 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -28.924 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -358.957825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.957825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.957825 (E_RNA) where: Base-Base interactions energy: -248.221 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.420 local terms energy: -110.316947 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -34.047 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -316.672081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.672081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.672081 (E_RNA) where: Base-Base interactions energy: -206.151 where: short stacking energy: -79.883 Base-Backbone interact. energy: -0.754 local terms energy: -109.767260 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -273.155710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.155710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.155710 (E_RNA) where: Base-Base interactions energy: -180.884 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.409 local terms energy: -91.862909 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -176.543388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.543388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.543388 (E_RNA) where: Base-Base interactions energy: -90.261 where: short stacking energy: -53.349 Base-Backbone interact. energy: -0.391 local terms energy: -85.891157 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -116.488296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.488296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.488296 (E_RNA) where: Base-Base interactions energy: -36.358 where: short stacking energy: -36.358 Base-Backbone interact. energy: -0.170 local terms energy: -79.960561 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -113.151398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.151398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.151398 (E_RNA) where: Base-Base interactions energy: -46.118 where: short stacking energy: -31.847 Base-Backbone interact. energy: -0.132 local terms energy: -66.901870 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -12.662 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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -387.754977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.754977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.754977 (E_RNA) where: Base-Base interactions energy: -263.210 where: short stacking energy: -117.714 Base-Backbone interact. energy: -0.633 local terms energy: -123.911597 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -389.851166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.851166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.851166 (E_RNA) where: Base-Base interactions energy: -266.657 where: short stacking energy: -124.910 Base-Backbone interact. energy: -0.665 local terms energy: -122.528983 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -378.742407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.742407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.742407 (E_RNA) where: Base-Base interactions energy: -250.529 where: short stacking energy: -112.780 Base-Backbone interact. energy: -0.059 local terms energy: -128.154201 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -35.085 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -355.878378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.878378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.878378 (E_RNA) where: Base-Base interactions energy: -236.759 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.488 local terms energy: -118.630946 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -330.944603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.944603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.944603 (E_RNA) where: Base-Base interactions energy: -230.584 where: short stacking energy: -96.591 Base-Backbone interact. energy: -0.051 local terms energy: -100.309693 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -26.110 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: 371 Temperature: 1.150000 Total energy: -326.542269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.542269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.542269 (E_RNA) where: Base-Base interactions energy: -212.967 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.024 local terms energy: -113.550889 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -265.418262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.418262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.418262 (E_RNA) where: Base-Base interactions energy: -170.230 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.321 local terms energy: -94.867167 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -17.498 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: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -198.864463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.864463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.864463 (E_RNA) where: Base-Base interactions energy: -131.623 where: short stacking energy: -60.499 Base-Backbone interact. energy: -1.201 local terms energy: -66.040858 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -113.741772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.741772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.741772 (E_RNA) where: Base-Base interactions energy: -47.837 where: short stacking energy: -33.615 Base-Backbone interact. energy: -0.170 local terms energy: -65.734282 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -10.392 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -108.342117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.342117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.342117 (E_RNA) where: Base-Base interactions energy: -35.322 where: short stacking energy: -32.510 Base-Backbone interact. energy: -0.424 local terms energy: -72.595801 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -12.843 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -389.754151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.754151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.754151 (E_RNA) where: Base-Base interactions energy: -269.162 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.006 local terms energy: -120.586228 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -35.421 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -386.093671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.093671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.093671 (E_RNA) where: Base-Base interactions energy: -257.751 where: short stacking energy: -116.556 Base-Backbone interact. energy: -0.302 local terms energy: -128.040245 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -35.778 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: 372 Temperature: 1.000000 Total energy: -371.078287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.078287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.078287 (E_RNA) where: Base-Base interactions energy: -252.592 where: short stacking energy: -114.938 Base-Backbone interact. energy: -0.412 local terms energy: -118.074497 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -372.035355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.035355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.035355 (E_RNA) where: Base-Base interactions energy: -256.314 where: short stacking energy: -109.072 Base-Backbone interact. energy: 0.287 local terms energy: -116.007773 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -329.049665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.049665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.049665 (E_RNA) where: Base-Base interactions energy: -217.589 where: short stacking energy: -85.520 Base-Backbone interact. energy: -0.324 local terms energy: -111.135751 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -321.386946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.386946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.386946 (E_RNA) where: Base-Base interactions energy: -212.218 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.115 local terms energy: -109.054496 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -286.122620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.122620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.122620 (E_RNA) where: Base-Base interactions energy: -192.282 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.107 local terms energy: -93.733380 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -187.096293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.096293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.096293 (E_RNA) where: Base-Base interactions energy: -102.485 where: short stacking energy: -55.767 Base-Backbone interact. energy: -1.688 local terms energy: -82.924072 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -140.673908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.673908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.673908 (E_RNA) where: Base-Base interactions energy: -74.482 where: short stacking energy: -38.109 Base-Backbone interact. energy: -1.179 local terms energy: -65.013284 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -107.085978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.085978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.085978 (E_RNA) where: Base-Base interactions energy: -41.418 where: short stacking energy: -35.658 Base-Backbone interact. energy: -0.657 local terms energy: -65.011626 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -394.861611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.861611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.861611 (E_RNA) where: Base-Base interactions energy: -266.676 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.007 local terms energy: -128.178604 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -368.004924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.004924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.004924 (E_RNA) where: Base-Base interactions energy: -245.869 where: short stacking energy: -111.459 Base-Backbone interact. energy: -0.007 local terms energy: -122.128016 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -385.889801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.889801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.889801 (E_RNA) where: Base-Base interactions energy: -257.446 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.887 local terms energy: -127.556910 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -32.054 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -367.890675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.890675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.890675 (E_RNA) where: Base-Base interactions energy: -251.512 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.043 local terms energy: -116.335645 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -321.218704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.218704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.218704 (E_RNA) where: Base-Base interactions energy: -211.318 where: short stacking energy: -89.174 Base-Backbone interact. energy: -0.197 local terms energy: -109.704312 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -306.573561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.573561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.573561 (E_RNA) where: Base-Base interactions energy: -207.214 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.112 local terms energy: -99.247646 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -280.239300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.239300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.239300 (E_RNA) where: Base-Base interactions energy: -185.479 where: short stacking energy: -74.156 Base-Backbone interact. energy: -0.117 local terms energy: -94.643776 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -22.187 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: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -197.441458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.441458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.441458 (E_RNA) where: Base-Base interactions energy: -122.628 where: short stacking energy: -59.454 Base-Backbone interact. energy: -1.124 local terms energy: -73.689401 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -118.646235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.646235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.646235 (E_RNA) where: Base-Base interactions energy: -41.986 where: short stacking energy: -34.509 Base-Backbone interact. energy: -0.492 local terms energy: -76.167405 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -12.093 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -120.962291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.962291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.962291 (E_RNA) where: Base-Base interactions energy: -48.490 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.087 local terms energy: -72.384764 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -390.291840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.291840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.291840 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -114.528 Base-Backbone interact. energy: -1.058 local terms energy: -124.119378 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -38.456 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -373.946367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.946367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.946367 (E_RNA) where: Base-Base interactions energy: -255.452 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.087 local terms energy: -118.407307 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -391.320595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.320595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.320595 (E_RNA) where: Base-Base interactions energy: -261.513 where: short stacking energy: -124.165 Base-Backbone interact. energy: -0.156 local terms energy: -129.651447 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -359.875492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.875492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.875492 (E_RNA) where: Base-Base interactions energy: -248.658 where: short stacking energy: -106.367 Base-Backbone interact. energy: -0.188 local terms energy: -111.029646 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -330.726927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.726927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.726927 (E_RNA) where: Base-Base interactions energy: -223.891 where: short stacking energy: -92.899 Base-Backbone interact. energy: -0.186 local terms energy: -106.649116 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -298.667723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.667723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.667723 (E_RNA) where: Base-Base interactions energy: -203.562 where: short stacking energy: -88.762 Base-Backbone interact. energy: 0.003 local terms energy: -95.108866 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -215.470964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.470964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.470964 (E_RNA) where: Base-Base interactions energy: -123.805 where: short stacking energy: -54.492 Base-Backbone interact. energy: -0.519 local terms energy: -91.147192 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -255.342798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.342798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.342798 (E_RNA) where: Base-Base interactions energy: -169.569 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.306 local terms energy: -85.467031 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -16.692 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: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -128.416153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.416153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.416153 (E_RNA) where: Base-Base interactions energy: -51.836 where: short stacking energy: -48.189 Base-Backbone interact. energy: 0.054 local terms energy: -76.634034 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -4.560 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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -105.090792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.090792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.090792 (E_RNA) where: Base-Base interactions energy: -41.341 where: short stacking energy: -37.777 Base-Backbone interact. energy: -0.290 local terms energy: -63.460597 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -8.920 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: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -400.813406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.813406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.813406 (E_RNA) where: Base-Base interactions energy: -268.925 where: short stacking energy: -122.935 Base-Backbone interact. energy: -0.010 local terms energy: -131.878342 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -36.875 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: 375 Temperature: 0.950000 Total energy: -375.028308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.028308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.028308 (E_RNA) where: Base-Base interactions energy: -258.663 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.350 local terms energy: -116.015726 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -35.283 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -386.713662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.713662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.713662 (E_RNA) where: Base-Base interactions energy: -261.342 where: short stacking energy: -110.255 Base-Backbone interact. energy: -1.054 local terms energy: -124.317607 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -380.323157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.323157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.323157 (E_RNA) where: Base-Base interactions energy: -261.269 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.064 local terms energy: -118.990876 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -327.375028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.375028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.375028 (E_RNA) where: Base-Base interactions energy: -233.137 where: short stacking energy: -91.274 Base-Backbone interact. energy: -0.171 local terms energy: -94.066394 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -19.605 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: 375 Temperature: 1.150000 Total energy: -287.985445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.985445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.985445 (E_RNA) where: Base-Base interactions energy: -195.085 where: short stacking energy: -83.063 Base-Backbone interact. energy: -0.738 local terms energy: -92.162209 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -234.272971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.272971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.272971 (E_RNA) where: Base-Base interactions energy: -157.669 where: short stacking energy: -69.983 Base-Backbone interact. energy: -0.602 local terms energy: -76.001834 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -269.932601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.932601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.932601 (E_RNA) where: Base-Base interactions energy: -171.815 where: short stacking energy: -76.189 Base-Backbone interact. energy: 0.827 local terms energy: -98.945239 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -115.438131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.438131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.438131 (E_RNA) where: Base-Base interactions energy: -49.472 where: short stacking energy: -44.033 Base-Backbone interact. energy: -0.312 local terms energy: -65.654503 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -106.000009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.000009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.000009 (E_RNA) where: Base-Base interactions energy: -29.386 where: short stacking energy: -29.386 Base-Backbone interact. energy: -0.205 local terms energy: -76.408932 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -9.722 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -391.247259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.247259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.247259 (E_RNA) where: Base-Base interactions energy: -272.979 where: short stacking energy: -120.429 Base-Backbone interact. energy: -0.023 local terms energy: -118.245545 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -383.223884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.223884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.223884 (E_RNA) where: Base-Base interactions energy: -262.990 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.219 local terms energy: -120.014342 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -35.403 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -383.980537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.980537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.980537 (E_RNA) where: Base-Base interactions energy: -265.186 where: short stacking energy: -121.108 Base-Backbone interact. energy: -0.018 local terms energy: -118.775705 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -33.953 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -364.633267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.633267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.633267 (E_RNA) where: Base-Base interactions energy: -248.353 where: short stacking energy: -106.146 Base-Backbone interact. energy: -0.011 local terms energy: -116.269355 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -309.514351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.514351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.514351 (E_RNA) where: Base-Base interactions energy: -190.365 where: short stacking energy: -84.997 Base-Backbone interact. energy: -0.041 local terms energy: -119.108261 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -24.956 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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -315.176559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.176559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.176559 (E_RNA) where: Base-Base interactions energy: -211.965 where: short stacking energy: -82.531 Base-Backbone interact. energy: -0.225 local terms energy: -102.986263 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -21.549 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: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -246.090868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.090868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.090868 (E_RNA) where: Base-Base interactions energy: -153.260 where: short stacking energy: -68.468 Base-Backbone interact. energy: -0.014 local terms energy: -92.816541 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -14.449 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -219.511463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.511463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.511463 (E_RNA) where: Base-Base interactions energy: -147.780 where: short stacking energy: -63.748 Base-Backbone interact. energy: -0.573 local terms energy: -71.159233 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -9.247 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -10.692 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: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -134.600075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.600075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.600075 (E_RNA) where: Base-Base interactions energy: -57.009 where: short stacking energy: -51.792 Base-Backbone interact. energy: -0.457 local terms energy: -77.134123 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -108.018824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.018824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.018824 (E_RNA) where: Base-Base interactions energy: -30.062 where: short stacking energy: -21.764 Base-Backbone interact. energy: -1.065 local terms energy: -76.892063 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -3.839 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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -393.387307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.387307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.387307 (E_RNA) where: Base-Base interactions energy: -271.933 where: short stacking energy: -119.107 Base-Backbone interact. energy: -0.729 local terms energy: -120.726031 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -380.598093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.598093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.598093 (E_RNA) where: Base-Base interactions energy: -256.475 where: short stacking energy: -114.391 Base-Backbone interact. energy: -0.739 local terms energy: -123.384250 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -385.590117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.590117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.590117 (E_RNA) where: Base-Base interactions energy: -267.833 where: short stacking energy: -120.389 Base-Backbone interact. energy: -0.004 local terms energy: -117.753848 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -369.962719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.962719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.962719 (E_RNA) where: Base-Base interactions energy: -251.859 where: short stacking energy: -109.160 Base-Backbone interact. energy: -0.627 local terms energy: -117.476691 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -307.070654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.070654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.070654 (E_RNA) where: Base-Base interactions energy: -197.412 where: short stacking energy: -89.486 Base-Backbone interact. energy: -1.335 local terms energy: -108.323409 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -324.156571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.156571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.156571 (E_RNA) where: Base-Base interactions energy: -221.851 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.355 local terms energy: -101.950833 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -214.273287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.273287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.273287 (E_RNA) where: Base-Base interactions energy: -129.270 where: short stacking energy: -70.867 Base-Backbone interact. energy: -0.621 local terms energy: -84.381941 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -2.511 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -111.230023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.230023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.230023 (E_RNA) where: Base-Base interactions energy: -33.218 where: short stacking energy: -33.218 Base-Backbone interact. energy: -0.169 local terms energy: -77.842666 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -6.291 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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -190.003833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.003833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.003833 (E_RNA) where: Base-Base interactions energy: -112.580 where: short stacking energy: -57.610 Base-Backbone interact. energy: -1.113 local terms energy: -76.310818 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -109.080500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.080500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080500 (E_RNA) where: Base-Base interactions energy: -43.099 where: short stacking energy: -37.986 Base-Backbone interact. energy: -0.729 local terms energy: -65.252234 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -385.992007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.992007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.992007 (E_RNA) where: Base-Base interactions energy: -264.170 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.123 local terms energy: -121.699553 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -380.908634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.908634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.908634 (E_RNA) where: Base-Base interactions energy: -258.661 where: short stacking energy: -117.778 Base-Backbone interact. energy: -0.830 local terms energy: -121.418122 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -370.651921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.651921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.651921 (E_RNA) where: Base-Base interactions energy: -265.128 where: short stacking energy: -110.774 Base-Backbone interact. energy: 0.257 local terms energy: -105.781018 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -360.854303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.854303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.854303 (E_RNA) where: Base-Base interactions energy: -246.722 where: short stacking energy: -112.599 Base-Backbone interact. energy: -0.435 local terms energy: -113.698153 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -31.746 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: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -320.725688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.725688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.725688 (E_RNA) where: Base-Base interactions energy: -228.533 where: short stacking energy: -83.817 Base-Backbone interact. energy: -0.659 local terms energy: -91.532724 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -308.786704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.786704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.786704 (E_RNA) where: Base-Base interactions energy: -205.366 where: short stacking energy: -83.146 Base-Backbone interact. energy: 0.259 local terms energy: -103.680318 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -26.276 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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -234.716439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.716439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.716439 (E_RNA) where: Base-Base interactions energy: -150.715 where: short stacking energy: -76.684 Base-Backbone interact. energy: -0.185 local terms energy: -83.815920 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -147.476125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.476125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.476125 (E_RNA) where: Base-Base interactions energy: -65.321 where: short stacking energy: -38.910 Base-Backbone interact. energy: -0.498 local terms energy: -81.657490 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -126.334964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.334964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.334964 (E_RNA) where: Base-Base interactions energy: -46.943 where: short stacking energy: -46.943 Base-Backbone interact. energy: -0.133 local terms energy: -79.258577 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -138.279620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.279620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.279620 (E_RNA) where: Base-Base interactions energy: -65.980 where: short stacking energy: -30.791 Base-Backbone interact. energy: -0.693 local terms energy: -71.606527 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: 3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -388.344544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.344544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.344544 (E_RNA) where: Base-Base interactions energy: -260.800 where: short stacking energy: -119.483 Base-Backbone interact. energy: -1.639 local terms energy: -125.906034 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -385.872912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.872912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.872912 (E_RNA) where: Base-Base interactions energy: -268.165 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.414 local terms energy: -117.294070 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -35.322 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -381.200273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.200273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.200273 (E_RNA) where: Base-Base interactions energy: -258.810 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.834 local terms energy: -121.556495 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -34.445 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -330.206306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.206306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.206306 (E_RNA) where: Base-Base interactions energy: -229.272 where: short stacking energy: -87.086 Base-Backbone interact. energy: -0.614 local terms energy: -100.320432 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -27.110 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -334.758485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.758485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.758485 (E_RNA) where: Base-Base interactions energy: -228.674 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.159 local terms energy: -105.924848 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -236.737352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.737352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.737352 (E_RNA) where: Base-Base interactions energy: -141.653 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.215 local terms energy: -94.869846 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -299.697593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.697593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.697593 (E_RNA) where: Base-Base interactions energy: -203.532 where: short stacking energy: -80.582 Base-Backbone interact. energy: -0.400 local terms energy: -95.765754 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -12.431 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -128.297731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.297731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.297731 (E_RNA) where: Base-Base interactions energy: -44.173 where: short stacking energy: -36.736 Base-Backbone interact. energy: -0.241 local terms energy: -83.884122 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -105.180329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.180329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.180329 (E_RNA) where: Base-Base interactions energy: -38.333 where: short stacking energy: -34.666 Base-Backbone interact. energy: -0.250 local terms energy: -66.597988 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -157.699214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.699214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.699214 (E_RNA) where: Base-Base interactions energy: -74.179 where: short stacking energy: -39.921 Base-Backbone interact. energy: 0.055 local terms energy: -83.574696 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -15.655 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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -397.004929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.004929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.004929 (E_RNA) where: Base-Base interactions energy: -268.856 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.412 local terms energy: -127.737205 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -36.427 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -391.979213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.979213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.979213 (E_RNA) where: Base-Base interactions energy: -270.263 where: short stacking energy: -119.773 Base-Backbone interact. energy: -1.173 local terms energy: -120.543026 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -38.106 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -370.148682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.148682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.148682 (E_RNA) where: Base-Base interactions energy: -256.162 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.092 local terms energy: -113.895406 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -346.849580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.849580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.849580 (E_RNA) where: Base-Base interactions energy: -232.601 where: short stacking energy: -107.544 Base-Backbone interact. energy: -1.190 local terms energy: -113.059029 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -28.568 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -331.085785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.085785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.085785 (E_RNA) where: Base-Base interactions energy: -212.114 where: short stacking energy: -89.799 Base-Backbone interact. energy: -0.081 local terms energy: -118.889834 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -29.004 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: 380 Temperature: 1.150000 Total energy: -213.240344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.240344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.240344 (E_RNA) where: Base-Base interactions energy: -131.617 where: short stacking energy: -64.249 Base-Backbone interact. energy: -1.160 local terms energy: -80.462484 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -294.235876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.235876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.235876 (E_RNA) where: Base-Base interactions energy: -196.311 where: short stacking energy: -80.623 Base-Backbone interact. energy: 0.181 local terms energy: -98.105983 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -124.977877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.977877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.977877 (E_RNA) where: Base-Base interactions energy: -49.197 where: short stacking energy: -43.036 Base-Backbone interact. energy: -0.254 local terms energy: -75.527238 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -113.549436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.549436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.549436 (E_RNA) where: Base-Base interactions energy: -42.401 where: short stacking energy: -22.758 Base-Backbone interact. energy: -0.287 local terms energy: -70.861241 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -97.324405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.324405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.324405 (E_RNA) where: Base-Base interactions energy: -31.786 where: short stacking energy: -28.480 Base-Backbone interact. energy: -0.231 local terms energy: -65.307284 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -391.777780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.777780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.777780 (E_RNA) where: Base-Base interactions energy: -267.250 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.096 local terms energy: -124.430800 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -34.626 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: 381 Temperature: 0.950000 Total energy: -391.869759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.869759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.869759 (E_RNA) where: Base-Base interactions energy: -266.888 where: short stacking energy: -118.260 Base-Backbone interact. energy: -0.157 local terms energy: -124.824814 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -371.356106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.356106 (E_RNA) where: Base-Base interactions energy: -254.682 where: short stacking energy: -115.148 Base-Backbone interact. energy: -0.488 local terms energy: -116.186202 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -343.320901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.320901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.320901 (E_RNA) where: Base-Base interactions energy: -230.154 where: short stacking energy: -95.176 Base-Backbone interact. energy: -1.603 local terms energy: -111.564165 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -26.845 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -314.087588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.087588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.087588 (E_RNA) where: Base-Base interactions energy: -214.222 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.019 local terms energy: -99.846761 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -272.402485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.402485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.402485 (E_RNA) where: Base-Base interactions energy: -179.629 where: short stacking energy: -75.210 Base-Backbone interact. energy: -0.139 local terms energy: -92.634396 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -19.401 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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -237.324629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.324629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.324629 (E_RNA) where: Base-Base interactions energy: -154.163 where: short stacking energy: -82.542 Base-Backbone interact. energy: -0.702 local terms energy: -82.460227 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -22.252 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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -120.454211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.454211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.454211 (E_RNA) where: Base-Base interactions energy: -52.776 where: short stacking energy: -34.842 Base-Backbone interact. energy: -0.375 local terms energy: -67.302935 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -118.354686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.354686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.354686 (E_RNA) where: Base-Base interactions energy: -50.998 where: short stacking energy: -36.980 Base-Backbone interact. energy: 0.139 local terms energy: -67.495481 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -16.672 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -115.178141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.178141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.178141 (E_RNA) where: Base-Base interactions energy: -44.695 where: short stacking energy: -44.695 Base-Backbone interact. energy: 1.562 local terms energy: -72.045552 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -8.822 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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -390.348256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.348256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.348256 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -108.943 Base-Backbone interact. energy: -0.615 local terms energy: -128.552657 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -392.137592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.137592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.137592 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.698 local terms energy: -126.896124 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -385.868514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.868514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.868514 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -121.374 Base-Backbone interact. energy: -0.002 local terms energy: -124.541374 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -340.768377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.768377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.768377 (E_RNA) where: Base-Base interactions energy: -244.920 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.106 local terms energy: -95.743095 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -24.126 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -307.408608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.408608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.408608 (E_RNA) where: Base-Base interactions energy: -206.228 where: short stacking energy: -94.732 Base-Backbone interact. energy: -0.280 local terms energy: -100.900560 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -23.658 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -291.398380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.398380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.398380 (E_RNA) where: Base-Base interactions energy: -190.953 where: short stacking energy: -81.154 Base-Backbone interact. energy: 0.494 local terms energy: -100.939807 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -141.356601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.356601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.356601 (E_RNA) where: Base-Base interactions energy: -57.928 where: short stacking energy: -37.449 Base-Backbone interact. energy: -0.456 local terms energy: -82.972998 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -209.613405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.613405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.613405 (E_RNA) where: Base-Base interactions energy: -127.458 where: short stacking energy: -46.848 Base-Backbone interact. energy: -1.069 local terms energy: -81.086012 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -10.904 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: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -114.030395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.030395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.030395 (E_RNA) where: Base-Base interactions energy: -41.686 where: short stacking energy: -29.314 Base-Backbone interact. energy: -0.300 local terms energy: -72.044304 where: bonds (distance) C4'-P energy: -8.052 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -4.031 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -114.693587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.693587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.693587 (E_RNA) where: Base-Base interactions energy: -48.479 where: short stacking energy: -40.078 Base-Backbone interact. energy: -0.278 local terms energy: -65.936574 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -2.976 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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -391.276394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.276394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.276394 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.140 local terms energy: -128.349373 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -387.138921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.138921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.138921 (E_RNA) where: Base-Base interactions energy: -259.773 where: short stacking energy: -122.055 Base-Backbone interact. energy: -0.052 local terms energy: -127.314503 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -375.723674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.723674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.723674 (E_RNA) where: Base-Base interactions energy: -270.176 where: short stacking energy: -115.059 Base-Backbone interact. energy: -1.017 local terms energy: -104.531022 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -339.809496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.809496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.809496 (E_RNA) where: Base-Base interactions energy: -231.026 where: short stacking energy: -101.443 Base-Backbone interact. energy: -0.561 local terms energy: -108.222444 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -314.440505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.440505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.440505 (E_RNA) where: Base-Base interactions energy: -206.050 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.298 local terms energy: -108.092491 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -304.529443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.529443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.529443 (E_RNA) where: Base-Base interactions energy: -197.050 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.480 local terms energy: -106.999749 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -141.859929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.859929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.859929 (E_RNA) where: Base-Base interactions energy: -51.517 where: short stacking energy: -45.821 Base-Backbone interact. energy: -0.269 local terms energy: -90.073380 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -13.483 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: 383 Temperature: 1.250000 Total energy: -161.105400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.105400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.105400 (E_RNA) where: Base-Base interactions energy: -87.743 where: short stacking energy: -55.145 Base-Backbone interact. energy: 0.844 local terms energy: -74.206757 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -209.301647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.301647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.301647 (E_RNA) where: Base-Base interactions energy: -141.373 where: short stacking energy: -55.841 Base-Backbone interact. energy: -0.202 local terms energy: -67.726731 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -107.664747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.664747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.664747 (E_RNA) where: Base-Base interactions energy: -32.836 where: short stacking energy: -32.075 Base-Backbone interact. energy: -0.035 local terms energy: -74.793283 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -399.663155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.663155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.663155 (E_RNA) where: Base-Base interactions energy: -268.604 where: short stacking energy: -125.360 Base-Backbone interact. energy: -0.333 local terms energy: -130.725892 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -36.927 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -392.436149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.436149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.436149 (E_RNA) where: Base-Base interactions energy: -267.975 where: short stacking energy: -120.924 Base-Backbone interact. energy: -0.004 local terms energy: -124.457331 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -383.485747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.485747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.485747 (E_RNA) where: Base-Base interactions energy: -259.469 where: short stacking energy: -117.678 Base-Backbone interact. energy: -0.326 local terms energy: -123.690652 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -342.298252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.298252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.298252 (E_RNA) where: Base-Base interactions energy: -240.702 where: short stacking energy: -90.896 Base-Backbone interact. energy: -0.384 local terms energy: -101.211889 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -313.594521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.594521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.594521 (E_RNA) where: Base-Base interactions energy: -212.860 where: short stacking energy: -83.326 Base-Backbone interact. energy: -1.788 local terms energy: -98.946678 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -309.145882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.145882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.145882 (E_RNA) where: Base-Base interactions energy: -196.613 where: short stacking energy: -82.166 Base-Backbone interact. energy: -0.037 local terms energy: -112.495149 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -181.793550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.793550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.793550 (E_RNA) where: Base-Base interactions energy: -101.809 where: short stacking energy: -59.950 Base-Backbone interact. energy: -0.249 local terms energy: -79.735753 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -13.075 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -124.093722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.093722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.093722 (E_RNA) where: Base-Base interactions energy: -49.942 where: short stacking energy: -44.015 Base-Backbone interact. energy: -0.350 local terms energy: -73.801259 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -2.899 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: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -166.174134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.174134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.174134 (E_RNA) where: Base-Base interactions energy: -90.707 where: short stacking energy: -43.973 Base-Backbone interact. energy: -0.308 local terms energy: -75.159371 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -124.345788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.345788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.345788 (E_RNA) where: Base-Base interactions energy: -49.013 where: short stacking energy: -28.323 Base-Backbone interact. energy: -0.122 local terms energy: -75.210923 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -395.501379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.501379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.501379 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.351 local terms energy: -130.013407 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -37.667 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: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -390.082449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.082449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.082449 (E_RNA) where: Base-Base interactions energy: -257.585 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.098 local terms energy: -132.400174 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -387.967138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.967138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.967138 (E_RNA) where: Base-Base interactions energy: -263.873 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.000 local terms energy: -124.093432 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -343.120411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.120411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.120411 (E_RNA) where: Base-Base interactions energy: -236.786 where: short stacking energy: -97.139 Base-Backbone interact. energy: -0.494 local terms energy: -105.840571 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -324.458456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.458456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.458456 (E_RNA) where: Base-Base interactions energy: -208.217 where: short stacking energy: -98.677 Base-Backbone interact. energy: -0.273 local terms energy: -115.968086 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -313.116072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.116072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.116072 (E_RNA) where: Base-Base interactions energy: -204.801 where: short stacking energy: -90.859 Base-Backbone interact. energy: -0.042 local terms energy: -108.272824 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -30.275 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -140.803156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.803156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.803156 (E_RNA) where: Base-Base interactions energy: -62.759 where: short stacking energy: -45.036 Base-Backbone interact. energy: -0.234 local terms energy: -77.810393 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -214.153216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.153216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.153216 (E_RNA) where: Base-Base interactions energy: -121.500 where: short stacking energy: -51.903 Base-Backbone interact. energy: -0.277 local terms energy: -92.375693 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -114.201615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.201615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.201615 (E_RNA) where: Base-Base interactions energy: -48.816 where: short stacking energy: -31.428 Base-Backbone interact. energy: -0.179 local terms energy: -65.206389 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -11.964 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -113.958123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.958123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.958123 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -38.056 Base-Backbone interact. energy: 1.230 local terms energy: -64.593044 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: 0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -390.241885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.241885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.241885 (E_RNA) where: Base-Base interactions energy: -264.028 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.008 local terms energy: -126.205906 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -34.692 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -387.904984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.904984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.904984 (E_RNA) where: Base-Base interactions energy: -263.608 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.026 local terms energy: -124.271390 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -351.716463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.716463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.716463 (E_RNA) where: Base-Base interactions energy: -239.754 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.304 local terms energy: -111.658225 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -374.352185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.352185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.352185 (E_RNA) where: Base-Base interactions energy: -259.952 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.275 local terms energy: -114.125028 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -322.009512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.009512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.009512 (E_RNA) where: Base-Base interactions energy: -216.301 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.422 local terms energy: -105.286031 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -313.691670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.691670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.691670 (E_RNA) where: Base-Base interactions energy: -208.068 where: short stacking energy: -87.263 Base-Backbone interact. energy: -0.034 local terms energy: -105.590004 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -24.911 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -195.883904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.883904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.883904 (E_RNA) where: Base-Base interactions energy: -119.947 where: short stacking energy: -58.012 Base-Backbone interact. energy: -0.325 local terms energy: -75.612211 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -130.551328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.551328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.551328 (E_RNA) where: Base-Base interactions energy: -59.465 where: short stacking energy: -54.399 Base-Backbone interact. energy: -0.384 local terms energy: -70.702343 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -120.902302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.902302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.902302 (E_RNA) where: Base-Base interactions energy: -47.894 where: short stacking energy: -16.033 Base-Backbone interact. energy: -1.733 local terms energy: -71.276241 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -17.933 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -110.828474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.828474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.828474 (E_RNA) where: Base-Base interactions energy: -44.656 where: short stacking energy: -34.141 Base-Backbone interact. energy: -0.239 local terms energy: -65.933265 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -5.807 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: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -394.370576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.370576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.370576 (E_RNA) where: Base-Base interactions energy: -270.600 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.704 local terms energy: -123.066496 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -383.724744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.724744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.724744 (E_RNA) where: Base-Base interactions energy: -260.597 where: short stacking energy: -121.346 Base-Backbone interact. energy: -0.102 local terms energy: -123.025528 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -35.974 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -333.542270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.542270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.542270 (E_RNA) where: Base-Base interactions energy: -217.911 where: short stacking energy: -91.297 Base-Backbone interact. energy: -1.171 local terms energy: -114.461035 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -375.171130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.171130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.171130 (E_RNA) where: Base-Base interactions energy: -253.789 where: short stacking energy: -118.770 Base-Backbone interact. energy: -0.000 local terms energy: -121.381633 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -332.645445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.645445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.645445 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -94.383 Base-Backbone interact. energy: -0.073 local terms energy: -113.492308 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -329.093536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.093536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.093536 (E_RNA) where: Base-Base interactions energy: -232.600 where: short stacking energy: -94.494 Base-Backbone interact. energy: -0.144 local terms energy: -96.349636 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -25.261 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: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -197.618713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.618713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.618713 (E_RNA) where: Base-Base interactions energy: -118.005 where: short stacking energy: -45.856 Base-Backbone interact. energy: -0.421 local terms energy: -79.192654 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -123.573783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.573783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.573783 (E_RNA) where: Base-Base interactions energy: -54.262 where: short stacking energy: -40.466 Base-Backbone interact. energy: 1.638 local terms energy: -70.949902 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -113.939609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.939609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.939609 (E_RNA) where: Base-Base interactions energy: -46.554 where: short stacking energy: -41.682 Base-Backbone interact. energy: -1.704 local terms energy: -65.681678 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -8.679 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -120.170212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.170212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.170212 (E_RNA) where: Base-Base interactions energy: -49.059 where: short stacking energy: -47.421 Base-Backbone interact. energy: 1.763 local terms energy: -72.874502 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -395.082338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.082338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.082338 (E_RNA) where: Base-Base interactions energy: -270.351 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.001 local terms energy: -124.730247 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -395.986100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.986100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.986100 (E_RNA) where: Base-Base interactions energy: -265.039 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.050 local terms energy: -130.897149 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -381.424851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.424851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.424851 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -119.892 Base-Backbone interact. energy: -0.855 local terms energy: -117.432847 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -332.094230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.094230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.094230 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -91.550 Base-Backbone interact. energy: 0.332 local terms energy: -112.837499 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -319.425258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.425258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.425258 (E_RNA) where: Base-Base interactions energy: -209.758 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.102 local terms energy: -109.565065 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -26.112 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: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -325.199084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.199084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.199084 (E_RNA) where: Base-Base interactions energy: -230.228 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.106 local terms energy: -94.864482 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -125.936163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.936163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.936163 (E_RNA) where: Base-Base interactions energy: -53.049 where: short stacking energy: -50.395 Base-Backbone interact. energy: -0.175 local terms energy: -72.711926 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -10.776 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -186.569586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.569586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.569586 (E_RNA) where: Base-Base interactions energy: -98.094 where: short stacking energy: -57.156 Base-Backbone interact. energy: 0.080 local terms energy: -88.555743 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -118.531130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.531130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.531130 (E_RNA) where: Base-Base interactions energy: -39.036 where: short stacking energy: -28.667 Base-Backbone interact. energy: -0.162 local terms energy: -79.333261 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -4.544 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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -109.374728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.374728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.374728 (E_RNA) where: Base-Base interactions energy: -54.361 where: short stacking energy: -31.487 Base-Backbone interact. energy: 2.879 local terms energy: -57.891982 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -0.171 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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -402.263163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.263163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.263163 (E_RNA) where: Base-Base interactions energy: -280.475 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.001 local terms energy: -121.786723 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -382.837196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.837196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.837196 (E_RNA) where: Base-Base interactions energy: -261.410 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.084 local terms energy: -121.344010 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -373.141045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.141045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.141045 (E_RNA) where: Base-Base interactions energy: -253.470 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.064 local terms energy: -119.607099 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -36.952 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -339.542024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.542024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.542024 (E_RNA) where: Base-Base interactions energy: -230.433 where: short stacking energy: -99.104 Base-Backbone interact. energy: -0.055 local terms energy: -109.054487 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -322.691277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.691277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.691277 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -91.856 Base-Backbone interact. energy: 0.791 local terms energy: -117.222250 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -25.377 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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -330.193835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.193835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.193835 (E_RNA) where: Base-Base interactions energy: -218.743 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.196 local terms energy: -111.255071 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -116.895469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.895469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.895469 (E_RNA) where: Base-Base interactions energy: -43.436 where: short stacking energy: -37.569 Base-Backbone interact. energy: 0.132 local terms energy: -73.591738 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -8.014 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: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -208.595179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.595179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.595179 (E_RNA) where: Base-Base interactions energy: -127.869 where: short stacking energy: -59.585 Base-Backbone interact. energy: -1.265 local terms energy: -79.461574 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -7.826 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: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -134.907045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.907045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.907045 (E_RNA) where: Base-Base interactions energy: -61.733 where: short stacking energy: -41.211 Base-Backbone interact. energy: -0.345 local terms energy: -72.828379 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -107.426693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.426693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.426693 (E_RNA) where: Base-Base interactions energy: -40.041 where: short stacking energy: -39.523 Base-Backbone interact. energy: 0.467 local terms energy: -67.853436 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: 2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -407.546337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.546337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.546337 (E_RNA) where: Base-Base interactions energy: -276.466 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.621 local terms energy: -130.459852 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -36.911 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -392.979647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.979647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.979647 (E_RNA) where: Base-Base interactions energy: -267.076 where: short stacking energy: -123.261 Base-Backbone interact. energy: -1.313 local terms energy: -124.591250 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -379.314102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314102 (E_RNA) where: Base-Base interactions energy: -253.849 where: short stacking energy: -108.706 Base-Backbone interact. energy: -0.093 local terms energy: -125.372057 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -37.336 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -358.060198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.060198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.060198 (E_RNA) where: Base-Base interactions energy: -247.788 where: short stacking energy: -98.799 Base-Backbone interact. energy: -0.250 local terms energy: -110.021595 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -319.670990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.670990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.670990 (E_RNA) where: Base-Base interactions energy: -214.820 where: short stacking energy: -95.800 Base-Backbone interact. energy: -0.224 local terms energy: -104.627465 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -311.848262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.848262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.848262 (E_RNA) where: Base-Base interactions energy: -210.457 where: short stacking energy: -98.279 Base-Backbone interact. energy: -0.163 local terms energy: -101.228464 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -245.465925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.465925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.465925 (E_RNA) where: Base-Base interactions energy: -166.419 where: short stacking energy: -75.004 Base-Backbone interact. energy: 0.466 local terms energy: -79.513422 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -12.401 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: 390 Temperature: 1.250000 Total energy: -131.183167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.183167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.183167 (E_RNA) where: Base-Base interactions energy: -69.647 where: short stacking energy: -39.569 Base-Backbone interact. energy: -0.698 local terms energy: -60.838544 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: 1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -111.770468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.770468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.770468 (E_RNA) where: Base-Base interactions energy: -45.311 where: short stacking energy: -40.497 Base-Backbone interact. energy: -0.190 local terms energy: -66.269572 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -13.491 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -110.522256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.522256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.522256 (E_RNA) where: Base-Base interactions energy: -40.659 where: short stacking energy: -34.619 Base-Backbone interact. energy: -0.162 local terms energy: -69.700883 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -394.715146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.715146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.715146 (E_RNA) where: Base-Base interactions energy: -270.462 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.030 local terms energy: -124.222425 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -389.557684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.557684 (E_RNA) where: Base-Base interactions energy: -260.279 where: short stacking energy: -115.339 Base-Backbone interact. energy: -0.037 local terms energy: -129.241811 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -35.842 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -386.655445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.655445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.655445 (E_RNA) where: Base-Base interactions energy: -258.789 where: short stacking energy: -114.824 Base-Backbone interact. energy: -0.559 local terms energy: -127.307576 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -354.337450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.337450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.337450 (E_RNA) where: Base-Base interactions energy: -239.372 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.356 local terms energy: -114.609016 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -317.685709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.685709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.685709 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.437 local terms energy: -96.670056 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -25.571 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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -319.903689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.903689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.903689 (E_RNA) where: Base-Base interactions energy: -214.999 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.164 local terms energy: -104.740454 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -269.278732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.278732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.278732 (E_RNA) where: Base-Base interactions energy: -167.456 where: short stacking energy: -80.945 Base-Backbone interact. energy: 2.299 local terms energy: -104.122123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -23.428 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -120.202922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.202922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.202922 (E_RNA) where: Base-Base interactions energy: -47.166 where: short stacking energy: -40.563 Base-Backbone interact. energy: -0.340 local terms energy: -72.697282 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -101.728572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.728572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.728572 (E_RNA) where: Base-Base interactions energy: -27.401 where: short stacking energy: -21.913 Base-Backbone interact. energy: 1.122 local terms energy: -75.449472 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: 4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -108.056277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.056277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.056277 (E_RNA) where: Base-Base interactions energy: -44.175 where: short stacking energy: -38.605 Base-Backbone interact. energy: -0.447 local terms energy: -63.433896 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -7.143 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -387.386119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.386119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.386119 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -122.095 Base-Backbone interact. energy: -0.001 local terms energy: -124.676778 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -37.878 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -395.857040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.857040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.857040 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -120.740 Base-Backbone interact. energy: -2.894 local terms energy: -124.148584 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -381.775595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.775595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.775595 (E_RNA) where: Base-Base interactions energy: -261.129 where: short stacking energy: -119.109 Base-Backbone interact. energy: 0.613 local terms energy: -121.259811 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -330.744657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.744657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.744657 (E_RNA) where: Base-Base interactions energy: -229.124 where: short stacking energy: -92.157 Base-Backbone interact. energy: -0.727 local terms energy: -100.894214 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -334.392166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.392166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.392166 (E_RNA) where: Base-Base interactions energy: -215.460 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.000 local terms energy: -118.931517 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -31.598 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -301.927757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.927757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.927757 (E_RNA) where: Base-Base interactions energy: -201.824 where: short stacking energy: -82.752 Base-Backbone interact. energy: -0.816 local terms energy: -99.287690 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -20.785 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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -258.945609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.945609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.945609 (E_RNA) where: Base-Base interactions energy: -164.531 where: short stacking energy: -76.277 Base-Backbone interact. energy: -0.138 local terms energy: -94.277075 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -11.041 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: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -146.101897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.101897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.101897 (E_RNA) where: Base-Base interactions energy: -65.356 where: short stacking energy: -45.487 Base-Backbone interact. energy: -0.141 local terms energy: -80.604695 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -117.753832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.753832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.753832 (E_RNA) where: Base-Base interactions energy: -38.640 where: short stacking energy: -34.563 Base-Backbone interact. energy: -0.114 local terms energy: -79.000087 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -19.151 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -102.660050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.660050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.660050 (E_RNA) where: Base-Base interactions energy: -31.813 where: short stacking energy: -29.616 Base-Backbone interact. energy: -0.269 local terms energy: -70.578574 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: 3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -396.620863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.620863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.620863 (E_RNA) where: Base-Base interactions energy: -271.791 where: short stacking energy: -123.382 Base-Backbone interact. energy: -2.390 local terms energy: -122.439956 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -37.832 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: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -375.519098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.519098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.519098 (E_RNA) where: Base-Base interactions energy: -255.449 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.166 local terms energy: -119.904235 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -33.958 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: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -374.858777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.858777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.858777 (E_RNA) where: Base-Base interactions energy: -261.216 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.140 local terms energy: -113.502324 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -364.081664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.081664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.081664 (E_RNA) where: Base-Base interactions energy: -246.454 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.007 local terms energy: -117.620604 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -335.110107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.110107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.110107 (E_RNA) where: Base-Base interactions energy: -225.459 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.170 local terms energy: -109.480509 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -325.856051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.856051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.856051 (E_RNA) where: Base-Base interactions energy: -227.350 where: short stacking energy: -92.082 Base-Backbone interact. energy: 0.369 local terms energy: -98.874983 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -315.240420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.240420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.240420 (E_RNA) where: Base-Base interactions energy: -213.186 where: short stacking energy: -91.927 Base-Backbone interact. energy: -0.100 local terms energy: -101.953937 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -133.605403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.605403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.605403 (E_RNA) where: Base-Base interactions energy: -54.278 where: short stacking energy: -43.554 Base-Backbone interact. energy: 1.189 local terms energy: -80.516713 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -112.604770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.604770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.604770 (E_RNA) where: Base-Base interactions energy: -38.212 where: short stacking energy: -38.212 Base-Backbone interact. energy: -0.361 local terms energy: -74.031972 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -105.408168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.408168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.408168 (E_RNA) where: Base-Base interactions energy: -48.731 where: short stacking energy: -29.936 Base-Backbone interact. energy: 0.606 local terms energy: -57.283010 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: 5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -377.474207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.474207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.474207 (E_RNA) where: Base-Base interactions energy: -248.197 where: short stacking energy: -108.106 Base-Backbone interact. energy: -0.005 local terms energy: -129.272368 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -381.968516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.968516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.968516 (E_RNA) where: Base-Base interactions energy: -267.242 where: short stacking energy: -119.396 Base-Backbone interact. energy: 0.548 local terms energy: -115.274493 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -34.223 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -380.798733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.798733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.798733 (E_RNA) where: Base-Base interactions energy: -258.794 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.000 local terms energy: -122.004796 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -36.166 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -364.349052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.349052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.349052 (E_RNA) where: Base-Base interactions energy: -247.403 where: short stacking energy: -107.588 Base-Backbone interact. energy: 0.336 local terms energy: -117.282077 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -340.891173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.891173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.891173 (E_RNA) where: Base-Base interactions energy: -222.683 where: short stacking energy: -93.569 Base-Backbone interact. energy: -0.042 local terms energy: -118.166762 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -323.004687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.004687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.004687 (E_RNA) where: Base-Base interactions energy: -221.141 where: short stacking energy: -97.153 Base-Backbone interact. energy: -0.399 local terms energy: -101.464964 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -343.325016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.325016 (E_RNA) where: Base-Base interactions energy: -237.227 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.097 local terms energy: -106.000532 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -120.537593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.537593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.537593 (E_RNA) where: Base-Base interactions energy: -54.631 where: short stacking energy: -42.665 Base-Backbone interact. energy: -0.758 local terms energy: -65.148047 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -12.725 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -112.293993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.293993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.293993 (E_RNA) where: Base-Base interactions energy: -47.970 where: short stacking energy: -47.970 Base-Backbone interact. energy: -0.231 local terms energy: -64.092361 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -98.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.151066 (E_RNA) where: Base-Base interactions energy: -37.872 where: short stacking energy: -34.464 Base-Backbone interact. energy: 0.315 local terms energy: -60.593744 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: 2.133 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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -385.746596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.746596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.746596 (E_RNA) where: Base-Base interactions energy: -262.399 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.001 local terms energy: -123.346393 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -34.745 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -392.554547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.554547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.554547 (E_RNA) where: Base-Base interactions energy: -262.635 where: short stacking energy: -109.848 Base-Backbone interact. energy: 0.132 local terms energy: -130.051089 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -376.770325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.770325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.770325 (E_RNA) where: Base-Base interactions energy: -254.812 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.434 local terms energy: -121.524086 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -33.591 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: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -370.514628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.514628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.514628 (E_RNA) where: Base-Base interactions energy: -259.856 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.197 local terms energy: -110.461103 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -336.711954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.711954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.711954 (E_RNA) where: Base-Base interactions energy: -233.675 where: short stacking energy: -95.357 Base-Backbone interact. energy: 0.334 local terms energy: -103.370319 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -362.105057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.105057 (E_RNA) where: Base-Base interactions energy: -240.440 where: short stacking energy: -107.626 Base-Backbone interact. energy: -1.447 local terms energy: -120.217607 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -310.516311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.516311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.516311 (E_RNA) where: Base-Base interactions energy: -208.492 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.833 local terms energy: -101.191133 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -143.318409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.318409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.318409 (E_RNA) where: Base-Base interactions energy: -76.143 where: short stacking energy: -33.513 Base-Backbone interact. energy: -0.182 local terms energy: -66.993241 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -9.759 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: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -117.840144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.840144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.840144 (E_RNA) where: Base-Base interactions energy: -46.156 where: short stacking energy: -41.023 Base-Backbone interact. energy: -0.192 local terms energy: -71.492013 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -4.817 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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -113.818994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.818994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.818994 (E_RNA) where: Base-Base interactions energy: -41.769 where: short stacking energy: -41.620 Base-Backbone interact. energy: -1.137 local terms energy: -70.913715 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -392.838547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.838547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.838547 (E_RNA) where: Base-Base interactions energy: -271.836 where: short stacking energy: -119.494 Base-Backbone interact. energy: -0.009 local terms energy: -120.992877 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -37.296 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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -379.189244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.189244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.189244 (E_RNA) where: Base-Base interactions energy: -257.021 where: short stacking energy: -115.440 Base-Backbone interact. energy: -1.022 local terms energy: -121.146148 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -376.563572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.563572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.563572 (E_RNA) where: Base-Base interactions energy: -259.949 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.013 local terms energy: -116.601961 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -377.549607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.549607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.549607 (E_RNA) where: Base-Base interactions energy: -258.318 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.037 local terms energy: -119.194665 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -364.921350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.921350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.921350 (E_RNA) where: Base-Base interactions energy: -244.669 where: short stacking energy: -102.974 Base-Backbone interact. energy: -0.674 local terms energy: -119.577761 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -31.226 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: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -321.029363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.029363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.029363 (E_RNA) where: Base-Base interactions energy: -210.485 where: short stacking energy: -89.811 Base-Backbone interact. energy: -0.845 local terms energy: -109.699287 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -303.264463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.264463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.264463 (E_RNA) where: Base-Base interactions energy: -207.104 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.032 local terms energy: -96.128551 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -26.605 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: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -153.722539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.722539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.722539 (E_RNA) where: Base-Base interactions energy: -78.305 where: short stacking energy: -36.054 Base-Backbone interact. energy: -1.204 local terms energy: -74.213963 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -6.779 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -112.520749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.520749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.520749 (E_RNA) where: Base-Base interactions energy: -37.042 where: short stacking energy: -35.851 Base-Backbone interact. energy: -0.070 local terms energy: -75.408738 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -112.097210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.097210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.097210 (E_RNA) where: Base-Base interactions energy: -38.630 where: short stacking energy: -36.125 Base-Backbone interact. energy: 2.015 local terms energy: -75.482494 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -9.004 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: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -395.551450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.551450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.551450 (E_RNA) where: Base-Base interactions energy: -274.266 where: short stacking energy: -125.993 Base-Backbone interact. energy: -0.160 local terms energy: -121.124789 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -385.745275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.745275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.745275 (E_RNA) where: Base-Base interactions energy: -263.311 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.132 local terms energy: -122.301739 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -376.703155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.703155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.703155 (E_RNA) where: Base-Base interactions energy: -256.649 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.054 local terms energy: -120.000975 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -373.326797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.326797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.326797 (E_RNA) where: Base-Base interactions energy: -254.285 where: short stacking energy: -111.693 Base-Backbone interact. energy: -1.035 local terms energy: -118.006644 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -365.398969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.398969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.398969 (E_RNA) where: Base-Base interactions energy: -243.449 where: short stacking energy: -104.641 Base-Backbone interact. energy: 2.623 local terms energy: -124.572828 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -305.197733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.197733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.197733 (E_RNA) where: Base-Base interactions energy: -210.175 where: short stacking energy: -83.999 Base-Backbone interact. energy: -0.071 local terms energy: -94.951595 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -305.397837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.397837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.397837 (E_RNA) where: Base-Base interactions energy: -208.278 where: short stacking energy: -79.782 Base-Backbone interact. energy: -0.415 local terms energy: -96.705565 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -120.928970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.928970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.928970 (E_RNA) where: Base-Base interactions energy: -54.357 where: short stacking energy: -43.887 Base-Backbone interact. energy: -0.681 local terms energy: -65.890799 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -14.480 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: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -127.188573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.188573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.188573 (E_RNA) where: Base-Base interactions energy: -60.727 where: short stacking energy: -34.369 Base-Backbone interact. energy: -0.388 local terms energy: -66.074088 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -132.812521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.812521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.812521 (E_RNA) where: Base-Base interactions energy: -58.224 where: short stacking energy: -37.506 Base-Backbone interact. energy: -0.577 local terms energy: -74.011345 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -14.128 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -387.538538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.538538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.538538 (E_RNA) where: Base-Base interactions energy: -262.234 where: short stacking energy: -117.410 Base-Backbone interact. energy: -0.025 local terms energy: -125.279365 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -380.310492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.310492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.310492 (E_RNA) where: Base-Base interactions energy: -254.513 where: short stacking energy: -112.944 Base-Backbone interact. energy: -3.073 local terms energy: -122.724301 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -373.332147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.332147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.332147 (E_RNA) where: Base-Base interactions energy: -251.071 where: short stacking energy: -105.431 Base-Backbone interact. energy: -0.450 local terms energy: -121.810297 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -368.194168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.194168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.194168 (E_RNA) where: Base-Base interactions energy: -250.927 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.010 local terms energy: -117.256929 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -360.489026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.489026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.489026 (E_RNA) where: Base-Base interactions energy: -250.553 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.349 local terms energy: -109.587492 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -300.115954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.115954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.115954 (E_RNA) where: Base-Base interactions energy: -201.061 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.230 local terms energy: -98.824708 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -326.170604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.170604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.170604 (E_RNA) where: Base-Base interactions energy: -216.536 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.124 local terms energy: -109.511176 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -127.916872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.916872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.916872 (E_RNA) where: Base-Base interactions energy: -51.496 where: short stacking energy: -45.485 Base-Backbone interact. energy: -0.096 local terms energy: -76.324360 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -154.072458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.072458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.072458 (E_RNA) where: Base-Base interactions energy: -80.742 where: short stacking energy: -46.333 Base-Backbone interact. energy: 1.166 local terms energy: -74.495959 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -208.840582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.840582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.840582 (E_RNA) where: Base-Base interactions energy: -131.511 where: short stacking energy: -66.101 Base-Backbone interact. energy: 0.347 local terms energy: -77.676607 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -387.637947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.637947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.637947 (E_RNA) where: Base-Base interactions energy: -268.790 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.019 local terms energy: -118.828973 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -395.227906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.227906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.227906 (E_RNA) where: Base-Base interactions energy: -266.058 where: short stacking energy: -122.454 Base-Backbone interact. energy: -0.618 local terms energy: -128.551733 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -383.356896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.356896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.356896 (E_RNA) where: Base-Base interactions energy: -254.969 where: short stacking energy: -113.614 Base-Backbone interact. energy: -0.003 local terms energy: -128.384254 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -369.826405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.826405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.826405 (E_RNA) where: Base-Base interactions energy: -254.780 where: short stacking energy: -112.196 Base-Backbone interact. energy: -0.102 local terms energy: -114.943768 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -32.962 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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -364.392623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.392623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.392623 (E_RNA) where: Base-Base interactions energy: -257.296 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.403 local terms energy: -106.694249 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -315.311176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.311176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.311176 (E_RNA) where: Base-Base interactions energy: -207.251 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.257 local terms energy: -107.803445 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -28.522 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: 399 Temperature: 1.200000 Total energy: -302.557608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.557608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.557608 (E_RNA) where: Base-Base interactions energy: -216.937 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.302 local terms energy: -85.318092 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -179.736131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.736131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.736131 (E_RNA) where: Base-Base interactions energy: -104.316 where: short stacking energy: -60.631 Base-Backbone interact. energy: -0.247 local terms energy: -75.173147 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -110.576025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.576025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.576025 (E_RNA) where: Base-Base interactions energy: -32.696 where: short stacking energy: -28.985 Base-Backbone interact. energy: -0.068 local terms energy: -77.812116 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -193.957300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.957300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.957300 (E_RNA) where: Base-Base interactions energy: -113.398 where: short stacking energy: -51.056 Base-Backbone interact. energy: -0.188 local terms energy: -80.371348 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -393.410896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.410896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.410896 (E_RNA) where: Base-Base interactions energy: -273.678 where: short stacking energy: -123.675 Base-Backbone interact. energy: 0.790 local terms energy: -120.523014 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -378.771064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.771064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.771064 (E_RNA) where: Base-Base interactions energy: -256.559 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.012 local terms energy: -122.200560 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -36.036 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -370.964760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.964760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.964760 (E_RNA) where: Base-Base interactions energy: -253.726 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.757 local terms energy: -116.482136 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -358.763979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.763979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.763979 (E_RNA) where: Base-Base interactions energy: -245.820 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.103 local terms energy: -112.840833 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -29.396 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -362.454348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.454348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.454348 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -115.062 Base-Backbone interact. energy: -0.010 local terms energy: -112.396986 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -36.166 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: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -325.380905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.380905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.380905 (E_RNA) where: Base-Base interactions energy: -229.507 where: short stacking energy: -86.265 Base-Backbone interact. energy: -0.127 local terms energy: -95.746734 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -307.905290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.905290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.905290 (E_RNA) where: Base-Base interactions energy: -204.963 where: short stacking energy: -87.229 Base-Backbone interact. energy: -0.700 local terms energy: -102.241842 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -184.766310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.766310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.766310 (E_RNA) where: Base-Base interactions energy: -101.740 where: short stacking energy: -50.811 Base-Backbone interact. energy: -0.133 local terms energy: -82.893263 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -133.161175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.161175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.161175 (E_RNA) where: Base-Base interactions energy: -60.696 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.037 local terms energy: -72.428665 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -118.454189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.454189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.454189 (E_RNA) where: Base-Base interactions energy: -40.388 where: short stacking energy: -32.281 Base-Backbone interact. energy: 3.102 local terms energy: -81.167263 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -396.207212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.207212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.207212 (E_RNA) where: Base-Base interactions energy: -265.744 where: short stacking energy: -118.752 Base-Backbone interact. energy: -1.505 local terms energy: -128.958455 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -38.444 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: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -375.204100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.204100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.204100 (E_RNA) where: Base-Base interactions energy: -252.557 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.743 local terms energy: -121.903415 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -370.822619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.822619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.822619 (E_RNA) where: Base-Base interactions energy: -253.150 where: short stacking energy: -105.462 Base-Backbone interact. energy: -0.263 local terms energy: -117.409817 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -368.801016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.801016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.801016 (E_RNA) where: Base-Base interactions energy: -257.409 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.001 local terms energy: -111.390925 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -373.165972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.165972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.165972 (E_RNA) where: Base-Base interactions energy: -252.150 where: short stacking energy: -114.517 Base-Backbone interact. energy: -0.228 local terms energy: -120.787449 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -324.465811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.465811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.465811 (E_RNA) where: Base-Base interactions energy: -228.742 where: short stacking energy: -95.625 Base-Backbone interact. energy: -0.042 local terms energy: -95.681393 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -322.564107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.564107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.564107 (E_RNA) where: Base-Base interactions energy: -218.000 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.115 local terms energy: -104.449214 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -186.497706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.497706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.497706 (E_RNA) where: Base-Base interactions energy: -103.137 where: short stacking energy: -59.198 Base-Backbone interact. energy: -1.421 local terms energy: -81.940284 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -104.673299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.673299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.673299 (E_RNA) where: Base-Base interactions energy: -36.190 where: short stacking energy: -29.910 Base-Backbone interact. energy: -0.301 local terms energy: -68.182151 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -11.330 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -111.741293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.741293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.741293 (E_RNA) where: Base-Base interactions energy: -44.261 where: short stacking energy: -37.663 Base-Backbone interact. energy: -0.143 local terms energy: -67.338021 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -395.053224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.053224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.053224 (E_RNA) where: Base-Base interactions energy: -271.503 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.003 local terms energy: -123.547566 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -39.588 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -379.505128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.505128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.505128 (E_RNA) where: Base-Base interactions energy: -256.257 where: short stacking energy: -111.972 Base-Backbone interact. energy: -0.010 local terms energy: -123.239054 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -387.372314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.372314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.372314 (E_RNA) where: Base-Base interactions energy: -261.613 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.220 local terms energy: -125.539219 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -368.972272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.972272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.972272 (E_RNA) where: Base-Base interactions energy: -253.800 where: short stacking energy: -106.517 Base-Backbone interact. energy: 0.023 local terms energy: -115.195829 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -362.877323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.877323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.877323 (E_RNA) where: Base-Base interactions energy: -245.504 where: short stacking energy: -106.135 Base-Backbone interact. energy: -0.012 local terms energy: -117.361680 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -33.537 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: 402 Temperature: 1.150000 Total energy: -318.431473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.431473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.431473 (E_RNA) where: Base-Base interactions energy: -207.051 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.259 local terms energy: -111.121947 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -331.137293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.137293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.137293 (E_RNA) where: Base-Base interactions energy: -226.391 where: short stacking energy: -88.411 Base-Backbone interact. energy: -0.204 local terms energy: -104.541687 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -173.347569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.347569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.347569 (E_RNA) where: Base-Base interactions energy: -92.999 where: short stacking energy: -47.840 Base-Backbone interact. energy: -1.398 local terms energy: -78.950227 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -5.142 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: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -119.936457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.936457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.936457 (E_RNA) where: Base-Base interactions energy: -48.019 where: short stacking energy: -46.157 Base-Backbone interact. energy: -0.405 local terms energy: -71.512187 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -4.901 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: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -121.703043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.703043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.703043 (E_RNA) where: Base-Base interactions energy: -38.262 where: short stacking energy: -38.262 Base-Backbone interact. energy: -0.167 local terms energy: -83.273686 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -4.723 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -391.272279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.272279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.272279 (E_RNA) where: Base-Base interactions energy: -262.853 where: short stacking energy: -124.807 Base-Backbone interact. energy: -0.221 local terms energy: -128.198728 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -392.772057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.772057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.772057 (E_RNA) where: Base-Base interactions energy: -263.465 where: short stacking energy: -113.273 Base-Backbone interact. energy: 0.486 local terms energy: -129.793467 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -379.514281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.514281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.514281 (E_RNA) where: Base-Base interactions energy: -256.229 where: short stacking energy: -113.699 Base-Backbone interact. energy: -0.012 local terms energy: -123.273102 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -378.447619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.447619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.447619 (E_RNA) where: Base-Base interactions energy: -257.638 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.004 local terms energy: -120.805679 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -372.919270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.919270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.919270 (E_RNA) where: Base-Base interactions energy: -257.899 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.036 local terms energy: -114.984327 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -310.755367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.755367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.755367 (E_RNA) where: Base-Base interactions energy: -200.610 where: short stacking energy: -94.090 Base-Backbone interact. energy: -1.020 local terms energy: -109.125397 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.915 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -300.952318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.952318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.952318 (E_RNA) where: Base-Base interactions energy: -206.180 where: short stacking energy: -74.060 Base-Backbone interact. energy: -0.062 local terms energy: -94.710818 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -170.300031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.300031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.300031 (E_RNA) where: Base-Base interactions energy: -95.494 where: short stacking energy: -63.421 Base-Backbone interact. energy: -0.705 local terms energy: -74.101449 where: bonds (distance) C4'-P energy: -6.679 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -107.882858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.882858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.882858 (E_RNA) where: Base-Base interactions energy: -37.593 where: short stacking energy: -27.535 Base-Backbone interact. energy: 0.152 local terms energy: -70.442323 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -101.194589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.194589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.194589 (E_RNA) where: Base-Base interactions energy: -33.827 where: short stacking energy: -30.856 Base-Backbone interact. energy: -0.641 local terms energy: -66.726092 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -397.927185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.927185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.927185 (E_RNA) where: Base-Base interactions energy: -268.405 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.316 local terms energy: -129.206364 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -35.579 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -381.074680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.074680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.074680 (E_RNA) where: Base-Base interactions energy: -255.283 where: short stacking energy: -114.290 Base-Backbone interact. energy: -0.961 local terms energy: -124.829794 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -380.442818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.442818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.442818 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -116.220 Base-Backbone interact. energy: -0.035 local terms energy: -122.167220 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -378.569197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.569197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.569197 (E_RNA) where: Base-Base interactions energy: -249.269 where: short stacking energy: -114.322 Base-Backbone interact. energy: -0.304 local terms energy: -128.996023 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -355.589294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.589294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.589294 (E_RNA) where: Base-Base interactions energy: -237.527 where: short stacking energy: -108.408 Base-Backbone interact. energy: -0.230 local terms energy: -117.832968 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -283.736069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.736069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.736069 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -75.904 Base-Backbone interact. energy: -0.397 local terms energy: -93.404203 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -299.426424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.426424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.426424 (E_RNA) where: Base-Base interactions energy: -191.707 where: short stacking energy: -91.273 Base-Backbone interact. energy: -0.343 local terms energy: -107.376505 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -182.828677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.828677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.828677 (E_RNA) where: Base-Base interactions energy: -109.340 where: short stacking energy: -64.849 Base-Backbone interact. energy: 0.475 local terms energy: -73.963529 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -12.418 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -121.448705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.448705 (E_RNA) where: Base-Base interactions energy: -42.565 where: short stacking energy: -17.992 Base-Backbone interact. energy: -0.275 local terms energy: -78.608291 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -15.136 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -129.146813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.146813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.146813 (E_RNA) where: Base-Base interactions energy: -64.236 where: short stacking energy: -39.157 Base-Backbone interact. energy: -0.088 local terms energy: -64.822917 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -9.754 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: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -397.973663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.973663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.973663 (E_RNA) where: Base-Base interactions energy: -273.488 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.664 local terms energy: -123.821706 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -34.581 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: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -381.573373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.573373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.573373 (E_RNA) where: Base-Base interactions energy: -252.251 where: short stacking energy: -103.188 Base-Backbone interact. energy: -0.007 local terms energy: -129.315295 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -390.250173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.250173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.250173 (E_RNA) where: Base-Base interactions energy: -262.903 where: short stacking energy: -118.206 Base-Backbone interact. energy: -0.706 local terms energy: -126.641792 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -373.761500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.761500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.761500 (E_RNA) where: Base-Base interactions energy: -250.223 where: short stacking energy: -117.728 Base-Backbone interact. energy: -1.277 local terms energy: -122.261682 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -354.859790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.859790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.859790 (E_RNA) where: Base-Base interactions energy: -244.083 where: short stacking energy: -104.277 Base-Backbone interact. energy: 1.421 local terms energy: -112.197207 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -329.365690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.365690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.365690 (E_RNA) where: Base-Base interactions energy: -223.236 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.199 local terms energy: -105.930869 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -27.736 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -285.156675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.156675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.156675 (E_RNA) where: Base-Base interactions energy: -183.763 where: short stacking energy: -75.704 Base-Backbone interact. energy: -0.153 local terms energy: -101.240232 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -18.264 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -149.125050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.125050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.125050 (E_RNA) where: Base-Base interactions energy: -76.960 where: short stacking energy: -51.888 Base-Backbone interact. energy: 1.506 local terms energy: -73.670229 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -7.968 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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -109.903126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.903126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.903126 (E_RNA) where: Base-Base interactions energy: -33.872 where: short stacking energy: -31.618 Base-Backbone interact. energy: 1.046 local terms energy: -77.076569 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -107.828771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.828771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.828771 (E_RNA) where: Base-Base interactions energy: -36.933 where: short stacking energy: -26.449 Base-Backbone interact. energy: -0.869 local terms energy: -70.026555 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -392.671045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.671045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.671045 (E_RNA) where: Base-Base interactions energy: -262.990 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.436 local terms energy: -129.244596 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -40.649 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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -386.716646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.716646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.716646 (E_RNA) where: Base-Base interactions energy: -257.671 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.606 local terms energy: -128.439613 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -364.866539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.866539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.866539 (E_RNA) where: Base-Base interactions energy: -252.310 where: short stacking energy: -114.432 Base-Backbone interact. energy: -0.426 local terms energy: -112.130621 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -36.336 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -362.070268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.070268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.070268 (E_RNA) where: Base-Base interactions energy: -245.985 where: short stacking energy: -99.391 Base-Backbone interact. energy: -0.106 local terms energy: -115.978896 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -301.593427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.593427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.593427 (E_RNA) where: Base-Base interactions energy: -209.148 where: short stacking energy: -90.224 Base-Backbone interact. energy: -0.985 local terms energy: -91.460355 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -352.623239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.623239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.623239 (E_RNA) where: Base-Base interactions energy: -238.606 where: short stacking energy: -106.216 Base-Backbone interact. energy: -0.032 local terms energy: -113.986007 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -273.330067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.330067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.330067 (E_RNA) where: Base-Base interactions energy: -183.653 where: short stacking energy: -88.863 Base-Backbone interact. energy: -2.617 local terms energy: -87.059553 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -23.203 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -134.427755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.427755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.427755 (E_RNA) where: Base-Base interactions energy: -50.523 where: short stacking energy: -42.521 Base-Backbone interact. energy: -0.557 local terms energy: -83.347906 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -155.227751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.227751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.227751 (E_RNA) where: Base-Base interactions energy: -83.089 where: short stacking energy: -47.407 Base-Backbone interact. energy: -0.450 local terms energy: -71.689574 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -120.247901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.247901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.247901 (E_RNA) where: Base-Base interactions energy: -40.985 where: short stacking energy: -39.696 Base-Backbone interact. energy: -0.330 local terms energy: -78.932504 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -390.442395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.442395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.442395 (E_RNA) where: Base-Base interactions energy: -268.106 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.005 local terms energy: -122.330681 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -387.344018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.344018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.344018 (E_RNA) where: Base-Base interactions energy: -257.785 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.001 local terms energy: -129.558375 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -35.382 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: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -372.524995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.524995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.524995 (E_RNA) where: Base-Base interactions energy: -256.702 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.286 local terms energy: -115.536529 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -376.981831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.981831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.981831 (E_RNA) where: Base-Base interactions energy: -261.339 where: short stacking energy: -122.963 Base-Backbone interact. energy: -1.203 local terms energy: -114.440003 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -323.953517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.953517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.953517 (E_RNA) where: Base-Base interactions energy: -215.733 where: short stacking energy: -92.723 Base-Backbone interact. energy: -0.338 local terms energy: -107.882953 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -351.227597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.227597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.227597 (E_RNA) where: Base-Base interactions energy: -245.638 where: short stacking energy: -108.051 Base-Backbone interact. energy: 0.004 local terms energy: -105.593993 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -287.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.435149 (E_RNA) where: Base-Base interactions energy: -197.621 where: short stacking energy: -84.776 Base-Backbone interact. energy: -0.123 local terms energy: -89.691380 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -22.898 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -181.457517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.457517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.457517 (E_RNA) where: Base-Base interactions energy: -106.875 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.996 local terms energy: -73.586623 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -4.317 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: 407 Temperature: 1.300000 Total energy: -117.382514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.382514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.382514 (E_RNA) where: Base-Base interactions energy: -56.164 where: short stacking energy: -51.727 Base-Backbone interact. energy: 1.071 local terms energy: -62.288996 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -117.102166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.102166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.102166 (E_RNA) where: Base-Base interactions energy: -48.105 where: short stacking energy: -37.732 Base-Backbone interact. energy: 2.024 local terms energy: -71.021155 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -15.326 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: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -396.646922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.646922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.646922 (E_RNA) where: Base-Base interactions energy: -271.100 where: short stacking energy: -118.392 Base-Backbone interact. energy: -0.002 local terms energy: -125.544325 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -378.187801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.187801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.187801 (E_RNA) where: Base-Base interactions energy: -256.562 where: short stacking energy: -117.442 Base-Backbone interact. energy: 0.294 local terms energy: -121.919377 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -36.095 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -366.304241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.304241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.304241 (E_RNA) where: Base-Base interactions energy: -239.159 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.020 local terms energy: -127.125213 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -369.968049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.968049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968049 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -112.292 Base-Backbone interact. energy: -0.538 local terms energy: -115.864042 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -367.059768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.059768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.059768 (E_RNA) where: Base-Base interactions energy: -258.112 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.127 local terms energy: -108.821193 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -32.477 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: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -306.134553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.134553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.134553 (E_RNA) where: Base-Base interactions energy: -211.219 where: short stacking energy: -80.387 Base-Backbone interact. energy: -0.692 local terms energy: -94.224084 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -290.124427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.124427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.124427 (E_RNA) where: Base-Base interactions energy: -192.349 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.249 local terms energy: -97.526807 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -17.061 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -172.449796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.449796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.449796 (E_RNA) where: Base-Base interactions energy: -84.887 where: short stacking energy: -42.671 Base-Backbone interact. energy: 0.636 local terms energy: -88.198984 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -112.074528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.074528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.074528 (E_RNA) where: Base-Base interactions energy: -38.906 where: short stacking energy: -38.297 Base-Backbone interact. energy: -0.674 local terms energy: -72.494564 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -126.661268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.661268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.661268 (E_RNA) where: Base-Base interactions energy: -52.524 where: short stacking energy: -42.302 Base-Backbone interact. energy: -0.301 local terms energy: -73.836101 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -387.476954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.476954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.476954 (E_RNA) where: Base-Base interactions energy: -264.544 where: short stacking energy: -124.023 Base-Backbone interact. energy: 0.590 local terms energy: -123.521981 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -34.352 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -372.783453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.783453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.783453 (E_RNA) where: Base-Base interactions energy: -258.442 where: short stacking energy: -113.985 Base-Backbone interact. energy: -0.010 local terms energy: -114.331696 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -32.565 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -374.339952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.339952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.339952 (E_RNA) where: Base-Base interactions energy: -262.870 where: short stacking energy: -121.209 Base-Backbone interact. energy: -0.253 local terms energy: -111.217444 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -376.384761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.384761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.384761 (E_RNA) where: Base-Base interactions energy: -253.880 where: short stacking energy: -114.629 Base-Backbone interact. energy: -0.002 local terms energy: -122.502772 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -360.956841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.956841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956841 (E_RNA) where: Base-Base interactions energy: -248.434 where: short stacking energy: -103.362 Base-Backbone interact. energy: -0.016 local terms energy: -112.506865 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -306.916837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.916837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.916837 (E_RNA) where: Base-Base interactions energy: -208.637 where: short stacking energy: -85.695 Base-Backbone interact. energy: -0.524 local terms energy: -97.755850 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -24.082 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: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -297.586276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.586276 (E_RNA) where: Base-Base interactions energy: -211.477 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.759 local terms energy: -85.350230 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -15.132 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -188.193051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.193051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.193051 (E_RNA) where: Base-Base interactions energy: -95.794 where: short stacking energy: -54.847 Base-Backbone interact. energy: 1.205 local terms energy: -93.603764 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -14.812 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -133.641785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.641785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.641785 (E_RNA) where: Base-Base interactions energy: -56.474 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.180 local terms energy: -76.988104 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -114.527283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.527283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.527283 (E_RNA) where: Base-Base interactions energy: -48.746 where: short stacking energy: -37.192 Base-Backbone interact. energy: 0.779 local terms energy: -66.560421 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -9.168 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -6.914 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: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -406.628850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.628850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.628850 (E_RNA) where: Base-Base interactions energy: -268.350 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.003 local terms energy: -138.275234 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -385.097616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.097616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.097616 (E_RNA) where: Base-Base interactions energy: -266.181 where: short stacking energy: -124.116 Base-Backbone interact. energy: -0.518 local terms energy: -118.399256 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -38.903 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: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -382.492472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.492472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.492472 (E_RNA) where: Base-Base interactions energy: -255.271 where: short stacking energy: -116.989 Base-Backbone interact. energy: -0.213 local terms energy: -127.008244 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -370.768254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.768254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.768254 (E_RNA) where: Base-Base interactions energy: -255.617 where: short stacking energy: -117.668 Base-Backbone interact. energy: -0.003 local terms energy: -115.148127 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -351.935377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.935377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.935377 (E_RNA) where: Base-Base interactions energy: -235.003 where: short stacking energy: -99.239 Base-Backbone interact. energy: -0.093 local terms energy: -116.839425 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -329.400440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.400440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.400440 (E_RNA) where: Base-Base interactions energy: -226.271 where: short stacking energy: -93.244 Base-Backbone interact. energy: 0.936 local terms energy: -104.065904 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -304.035387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.035387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.035387 (E_RNA) where: Base-Base interactions energy: -204.426 where: short stacking energy: -79.720 Base-Backbone interact. energy: -1.415 local terms energy: -98.194130 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -174.329911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.329911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.329911 (E_RNA) where: Base-Base interactions energy: -101.341 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.317 local terms energy: -72.672552 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -11.293 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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -109.630397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.630397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.630397 (E_RNA) where: Base-Base interactions energy: -45.900 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.249 local terms energy: -63.481747 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -6.385 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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -124.272813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.272813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.272813 (E_RNA) where: Base-Base interactions energy: -48.650 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.223 local terms energy: -75.400134 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -398.342041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.342041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.342041 (E_RNA) where: Base-Base interactions energy: -268.586 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.082 local terms energy: -129.673849 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -35.740 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -393.269640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.269640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.269640 (E_RNA) where: Base-Base interactions energy: -268.705 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.019 local terms energy: -124.545873 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -371.700695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.700695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.700695 (E_RNA) where: Base-Base interactions energy: -258.166 where: short stacking energy: -99.645 Base-Backbone interact. energy: -0.179 local terms energy: -113.355330 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -28.147 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -380.162931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.162931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.162931 (E_RNA) where: Base-Base interactions energy: -257.819 where: short stacking energy: -114.128 Base-Backbone interact. energy: -0.000 local terms energy: -122.343445 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -363.169688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.169688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.169688 (E_RNA) where: Base-Base interactions energy: -245.501 where: short stacking energy: -107.708 Base-Backbone interact. energy: -0.029 local terms energy: -117.639999 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -334.654577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.654577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.654577 (E_RNA) where: Base-Base interactions energy: -225.310 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.047 local terms energy: -109.297805 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -32.105 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -312.522539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.522539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.522539 (E_RNA) where: Base-Base interactions energy: -209.173 where: short stacking energy: -80.501 Base-Backbone interact. energy: -0.134 local terms energy: -103.215515 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -25.788 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -244.665596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.665596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.665596 (E_RNA) where: Base-Base interactions energy: -160.532 where: short stacking energy: -67.248 Base-Backbone interact. energy: -0.633 local terms energy: -83.500585 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -13.425 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: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -115.147400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.147400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.147400 (E_RNA) where: Base-Base interactions energy: -40.041 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.269 local terms energy: -74.837645 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: 2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -106.834153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.834153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.834153 (E_RNA) where: Base-Base interactions energy: -44.075 where: short stacking energy: -21.892 Base-Backbone interact. energy: 0.538 local terms energy: -63.297295 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -9.529 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: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -391.028782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.028782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.028782 (E_RNA) where: Base-Base interactions energy: -264.712 where: short stacking energy: -117.622 Base-Backbone interact. energy: -0.024 local terms energy: -126.292650 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.552 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: 412 Temperature: 0.950000 Total energy: -387.932866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.932866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.932866 (E_RNA) where: Base-Base interactions energy: -256.740 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.427 local terms energy: -130.766176 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -35.934 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: 412 Temperature: 1.000000 Total energy: -369.562928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.562928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.562928 (E_RNA) where: Base-Base interactions energy: -257.774 where: short stacking energy: -114.328 Base-Backbone interact. energy: -0.004 local terms energy: -111.784792 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -367.729803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.729803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.729803 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.018 local terms energy: -115.428813 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -365.522236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.522236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.522236 (E_RNA) where: Base-Base interactions energy: -257.378 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.003 local terms energy: -108.140966 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -314.971113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.971113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.971113 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.857 local terms energy: -110.187712 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -322.268894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.268894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.268894 (E_RNA) where: Base-Base interactions energy: -211.647 where: short stacking energy: -91.934 Base-Backbone interact. energy: -0.085 local terms energy: -110.536234 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -31.945 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -222.789896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.789896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.789896 (E_RNA) where: Base-Base interactions energy: -135.003 where: short stacking energy: -62.510 Base-Backbone interact. energy: -0.112 local terms energy: -87.674903 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -18.019 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: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -112.113450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.113450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.113450 (E_RNA) where: Base-Base interactions energy: -40.912 where: short stacking energy: -40.183 Base-Backbone interact. energy: -0.897 local terms energy: -70.305041 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -114.704430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.704430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.704430 (E_RNA) where: Base-Base interactions energy: -34.037 where: short stacking energy: -34.037 Base-Backbone interact. energy: -0.101 local terms energy: -80.565883 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -388.863885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.863885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.863885 (E_RNA) where: Base-Base interactions energy: -258.419 where: short stacking energy: -116.765 Base-Backbone interact. energy: -0.032 local terms energy: -130.412694 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -390.956977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.956977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.956977 (E_RNA) where: Base-Base interactions energy: -269.685 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.005 local terms energy: -121.266929 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.177 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -372.173082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.173082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.173082 (E_RNA) where: Base-Base interactions energy: -257.145 where: short stacking energy: -111.352 Base-Backbone interact. energy: -0.063 local terms energy: -114.965099 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -372.171513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.171513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.171513 (E_RNA) where: Base-Base interactions energy: -254.811 where: short stacking energy: -110.468 Base-Backbone interact. energy: -0.906 local terms energy: -116.454798 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -354.517446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.517446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.517446 (E_RNA) where: Base-Base interactions energy: -238.709 where: short stacking energy: -104.098 Base-Backbone interact. energy: -0.010 local terms energy: -115.798191 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -33.493 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -311.810696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.810696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.810696 (E_RNA) where: Base-Base interactions energy: -213.174 where: short stacking energy: -95.379 Base-Backbone interact. energy: 0.912 local terms energy: -99.548843 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -311.522516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.522516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.522516 (E_RNA) where: Base-Base interactions energy: -200.505 where: short stacking energy: -86.356 Base-Backbone interact. energy: -0.382 local terms energy: -110.636259 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -236.024073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.024073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.024073 (E_RNA) where: Base-Base interactions energy: -160.340 where: short stacking energy: -71.428 Base-Backbone interact. energy: -0.442 local terms energy: -75.241905 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -12.234 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -126.958851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.958851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.958851 (E_RNA) where: Base-Base interactions energy: -46.178 where: short stacking energy: -42.962 Base-Backbone interact. energy: -0.872 local terms energy: -79.908842 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -114.807640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.807640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.807640 (E_RNA) where: Base-Base interactions energy: -52.404 where: short stacking energy: -31.542 Base-Backbone interact. energy: -0.415 local terms energy: -61.987904 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -399.394833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.394833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.394833 (E_RNA) where: Base-Base interactions energy: -273.311 where: short stacking energy: -124.728 Base-Backbone interact. energy: -1.021 local terms energy: -125.062502 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -40.846 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -373.633749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.633749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.633749 (E_RNA) where: Base-Base interactions energy: -254.482 where: short stacking energy: -117.179 Base-Backbone interact. energy: 0.612 local terms energy: -119.763494 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -380.947011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.947011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.947011 (E_RNA) where: Base-Base interactions energy: -255.906 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.015 local terms energy: -125.025097 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -371.159032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.159032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.159032 (E_RNA) where: Base-Base interactions energy: -253.848 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.240 local terms energy: -117.071278 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -364.542898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.542898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.542898 (E_RNA) where: Base-Base interactions energy: -243.619 where: short stacking energy: -110.528 Base-Backbone interact. energy: -0.239 local terms energy: -120.684343 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -35.300 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -297.063963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.063963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.063963 (E_RNA) where: Base-Base interactions energy: -209.102 where: short stacking energy: -85.513 Base-Backbone interact. energy: -1.343 local terms energy: -86.618377 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -297.767533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.767533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.767533 (E_RNA) where: Base-Base interactions energy: -204.328 where: short stacking energy: -70.250 Base-Backbone interact. energy: -1.129 local terms energy: -92.309810 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -231.618013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.618013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.618013 (E_RNA) where: Base-Base interactions energy: -141.636 where: short stacking energy: -63.910 Base-Backbone interact. energy: -0.784 local terms energy: -89.198198 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -111.492278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.492278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.492278 (E_RNA) where: Base-Base interactions energy: -45.139 where: short stacking energy: -35.095 Base-Backbone interact. energy: 1.760 local terms energy: -68.113089 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -11.690 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: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -116.630025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.630025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.630025 (E_RNA) where: Base-Base interactions energy: -54.087 where: short stacking energy: -28.684 Base-Backbone interact. energy: 0.103 local terms energy: -62.646549 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -5.616 flat angles P-C4'-P energy: -19.486 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -389.170064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.170064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.170064 (E_RNA) where: Base-Base interactions energy: -264.194 where: short stacking energy: -120.474 Base-Backbone interact. energy: -1.077 local terms energy: -123.898692 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -386.217989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.217989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.217989 (E_RNA) where: Base-Base interactions energy: -262.599 where: short stacking energy: -109.770 Base-Backbone interact. energy: -0.006 local terms energy: -123.613294 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -34.147 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -374.437883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.437883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.437883 (E_RNA) where: Base-Base interactions energy: -260.787 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.188 local terms energy: -113.462756 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -374.899531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.899531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.899531 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -119.012 Base-Backbone interact. energy: -0.575 local terms energy: -118.887201 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -358.888547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.888547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.888547 (E_RNA) where: Base-Base interactions energy: -246.597 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.601 local terms energy: -111.690591 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -320.236101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.236101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.236101 (E_RNA) where: Base-Base interactions energy: -215.938 where: short stacking energy: -94.249 Base-Backbone interact. energy: -0.517 local terms energy: -103.781117 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -291.120494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.120494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.120494 (E_RNA) where: Base-Base interactions energy: -196.253 where: short stacking energy: -79.990 Base-Backbone interact. energy: -1.069 local terms energy: -93.798351 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -16.741 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -240.544045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.544045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.544045 (E_RNA) where: Base-Base interactions energy: -149.787 where: short stacking energy: -61.221 Base-Backbone interact. energy: -0.695 local terms energy: -90.062021 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -10.388 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -111.723277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.723277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.723277 (E_RNA) where: Base-Base interactions energy: -49.633 where: short stacking energy: -27.095 Base-Backbone interact. energy: -0.616 local terms energy: -61.473873 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -1.697 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -103.578293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.578293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.578293 (E_RNA) where: Base-Base interactions energy: -44.929 where: short stacking energy: -25.884 Base-Backbone interact. energy: 1.135 local terms energy: -59.783838 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: 5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -396.149564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.149564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.149564 (E_RNA) where: Base-Base interactions energy: -266.274 where: short stacking energy: -124.568 Base-Backbone interact. energy: -2.622 local terms energy: -127.253196 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -36.587 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -386.049563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.049563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.049563 (E_RNA) where: Base-Base interactions energy: -264.777 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.600 local terms energy: -120.672754 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -34.157 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: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -381.244440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.244440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244440 (E_RNA) where: Base-Base interactions energy: -260.212 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.018 local terms energy: -121.014182 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -361.486246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.486246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.486246 (E_RNA) where: Base-Base interactions energy: -246.318 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.740 local terms energy: -114.428194 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -34.767 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -340.572769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.572769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.572769 (E_RNA) where: Base-Base interactions energy: -239.436 where: short stacking energy: -87.142 Base-Backbone interact. energy: -0.853 local terms energy: -100.284135 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -26.159 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -360.467145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.467145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.467145 (E_RNA) where: Base-Base interactions energy: -248.657 where: short stacking energy: -109.836 Base-Backbone interact. energy: -0.080 local terms energy: -111.730556 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -33.079 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: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -265.320094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.320094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.320094 (E_RNA) where: Base-Base interactions energy: -175.939 where: short stacking energy: -74.511 Base-Backbone interact. energy: 0.137 local terms energy: -89.518326 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -14.405 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -260.591428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.591428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.591428 (E_RNA) where: Base-Base interactions energy: -166.365 where: short stacking energy: -63.024 Base-Backbone interact. energy: -1.086 local terms energy: -93.139804 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.434 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -117.728670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.728670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.728670 (E_RNA) where: Base-Base interactions energy: -49.087 where: short stacking energy: -42.492 Base-Backbone interact. energy: -0.645 local terms energy: -67.996969 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: 1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -132.891904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.891904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.891904 (E_RNA) where: Base-Base interactions energy: -57.118 where: short stacking energy: -39.934 Base-Backbone interact. energy: -0.543 local terms energy: -75.230748 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -0.103 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -398.510288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.510288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.510288 (E_RNA) where: Base-Base interactions energy: -261.848 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.009 local terms energy: -136.652662 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -372.741218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.741218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.741218 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -114.526 Base-Backbone interact. energy: 1.043 local terms energy: -120.303204 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -377.558073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.558073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.558073 (E_RNA) where: Base-Base interactions energy: -260.548 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.010 local terms energy: -117.000188 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -36.479 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -373.357287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.357287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.357287 (E_RNA) where: Base-Base interactions energy: -252.456 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.319 local terms energy: -120.582281 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -348.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.586877 (E_RNA) where: Base-Base interactions energy: -235.802 where: short stacking energy: -94.028 Base-Backbone interact. energy: -0.104 local terms energy: -112.681647 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -28.031 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -304.209634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.209634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.209634 (E_RNA) where: Base-Base interactions energy: -204.359 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.859 local terms energy: -98.991524 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -20.877 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -347.920028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.920028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.920028 (E_RNA) where: Base-Base interactions energy: -232.445 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.594 local terms energy: -114.881322 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -245.550385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.550385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.550385 (E_RNA) where: Base-Base interactions energy: -143.205 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.110 local terms energy: -102.235178 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -114.110753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.110753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.110753 (E_RNA) where: Base-Base interactions energy: -47.486 where: short stacking energy: -42.934 Base-Backbone interact. energy: 0.089 local terms energy: -66.713114 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -0.153 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: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -113.275937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.275937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.275937 (E_RNA) where: Base-Base interactions energy: -51.676 where: short stacking energy: -30.815 Base-Backbone interact. energy: 1.036 local terms energy: -62.635570 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: 2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -394.027039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.027039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.027039 (E_RNA) where: Base-Base interactions energy: -274.519 where: short stacking energy: -126.059 Base-Backbone interact. energy: -0.035 local terms energy: -119.472877 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -386.108640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.108640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.108640 (E_RNA) where: Base-Base interactions energy: -261.050 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.001 local terms energy: -125.057977 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -372.415947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.415947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.415947 (E_RNA) where: Base-Base interactions energy: -254.097 where: short stacking energy: -104.466 Base-Backbone interact. energy: -0.001 local terms energy: -118.318770 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -32.117 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -365.587872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.587872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.587872 (E_RNA) where: Base-Base interactions energy: -245.443 where: short stacking energy: -111.994 Base-Backbone interact. energy: -1.014 local terms energy: -119.130190 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -345.262952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.262952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.262952 (E_RNA) where: Base-Base interactions energy: -232.630 where: short stacking energy: -83.075 Base-Backbone interact. energy: -1.296 local terms energy: -111.337091 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -22.971 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: 418 Temperature: 1.150000 Total energy: -313.524055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.524055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.524055 (E_RNA) where: Base-Base interactions energy: -205.658 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.766 local terms energy: -107.099922 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -355.747830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.747830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.747830 (E_RNA) where: Base-Base interactions energy: -235.074 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.294 local terms energy: -120.380058 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -31.951 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -221.179503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.179503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.179503 (E_RNA) where: Base-Base interactions energy: -148.873 where: short stacking energy: -66.889 Base-Backbone interact. energy: -0.298 local terms energy: -72.008014 where: bonds (distance) C4'-P energy: -7.822 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -110.601002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.601002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.601002 (E_RNA) where: Base-Base interactions energy: -42.637 where: short stacking energy: -42.211 Base-Backbone interact. energy: -1.722 local terms energy: -66.241882 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: 4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -106.022846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.022846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.022846 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.351 local terms energy: -64.880656 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -18.422 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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -393.144278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.144278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.144278 (E_RNA) where: Base-Base interactions energy: -264.795 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.611 local terms energy: -127.737364 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -35.532 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -383.163454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.163454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.163454 (E_RNA) where: Base-Base interactions energy: -256.813 where: short stacking energy: -117.792 Base-Backbone interact. energy: -0.516 local terms energy: -125.834162 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -374.774425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.774425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.774425 (E_RNA) where: Base-Base interactions energy: -258.680 where: short stacking energy: -108.537 Base-Backbone interact. energy: -0.003 local terms energy: -116.092209 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -341.984656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.984656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.984656 (E_RNA) where: Base-Base interactions energy: -223.514 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.792 local terms energy: -117.679092 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -29.750 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: 419 Temperature: 1.100000 Total energy: -373.835658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.835658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.835658 (E_RNA) where: Base-Base interactions energy: -248.303 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.635 local terms energy: -124.897487 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -313.992925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.992925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.992925 (E_RNA) where: Base-Base interactions energy: -212.482 where: short stacking energy: -92.847 Base-Backbone interact. energy: -0.122 local terms energy: -101.389011 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -328.887258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.887258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.887258 (E_RNA) where: Base-Base interactions energy: -216.482 where: short stacking energy: -95.118 Base-Backbone interact. energy: -0.599 local terms energy: -111.806862 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -214.615204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.615204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.615204 (E_RNA) where: Base-Base interactions energy: -134.132 where: short stacking energy: -67.268 Base-Backbone interact. energy: -0.191 local terms energy: -80.292114 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -108.764915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.764915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.764915 (E_RNA) where: Base-Base interactions energy: -33.652 where: short stacking energy: -32.777 Base-Backbone interact. energy: -0.255 local terms energy: -74.858044 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -2.556 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -114.871049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.871049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.871049 (E_RNA) where: Base-Base interactions energy: -47.835 where: short stacking energy: -29.426 Base-Backbone interact. energy: 0.349 local terms energy: -67.385130 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -1.207 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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -401.374336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.374336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.374336 (E_RNA) where: Base-Base interactions energy: -274.151 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.008 local terms energy: -127.215607 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -394.024071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.024071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.024071 (E_RNA) where: Base-Base interactions energy: -258.705 where: short stacking energy: -118.231 Base-Backbone interact. energy: -1.199 local terms energy: -134.119869 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -38.955 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: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -342.777396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.777396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.777396 (E_RNA) where: Base-Base interactions energy: -224.464 where: short stacking energy: -98.714 Base-Backbone interact. energy: -1.057 local terms energy: -117.256339 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -378.054368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.054368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.054368 (E_RNA) where: Base-Base interactions energy: -258.835 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.304 local terms energy: -118.914830 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -348.292286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.292286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.292286 (E_RNA) where: Base-Base interactions energy: -232.125 where: short stacking energy: -95.760 Base-Backbone interact. energy: -1.455 local terms energy: -114.711853 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -361.598525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.598525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.598525 (E_RNA) where: Base-Base interactions energy: -246.452 where: short stacking energy: -111.649 Base-Backbone interact. energy: -0.295 local terms energy: -114.850714 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -310.983463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.983463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.983463 (E_RNA) where: Base-Base interactions energy: -218.973 where: short stacking energy: -89.958 Base-Backbone interact. energy: -0.671 local terms energy: -91.339902 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -8.064 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -27.545 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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -214.977315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.977315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.977315 (E_RNA) where: Base-Base interactions energy: -125.445 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.264 local terms energy: -89.268234 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -9.493 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: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -121.483922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.483922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.483922 (E_RNA) where: Base-Base interactions energy: -45.614 where: short stacking energy: -32.239 Base-Backbone interact. energy: -0.528 local terms energy: -75.342309 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -12.534 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -110.308992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.308992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.308992 (E_RNA) where: Base-Base interactions energy: -43.996 where: short stacking energy: -32.613 Base-Backbone interact. energy: 0.178 local terms energy: -66.490820 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -410.096719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.096719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.096719 (E_RNA) where: Base-Base interactions energy: -275.043 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.021 local terms energy: -135.032244 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -384.554781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.554781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.554781 (E_RNA) where: Base-Base interactions energy: -257.560 where: short stacking energy: -117.344 Base-Backbone interact. energy: -0.044 local terms energy: -126.950888 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -355.411272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.411272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.411272 (E_RNA) where: Base-Base interactions energy: -242.915 where: short stacking energy: -95.150 Base-Backbone interact. energy: -1.881 local terms energy: -110.614991 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -374.600938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.600938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.600938 (E_RNA) where: Base-Base interactions energy: -253.378 where: short stacking energy: -110.446 Base-Backbone interact. energy: -0.540 local terms energy: -120.682591 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -377.659762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.659762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.659762 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.016 local terms energy: -125.172807 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -352.400757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.400757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.400757 (E_RNA) where: Base-Base interactions energy: -240.146 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.142 local terms energy: -112.112678 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -310.356713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.356713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.356713 (E_RNA) where: Base-Base interactions energy: -206.911 where: short stacking energy: -81.207 Base-Backbone interact. energy: -1.105 local terms energy: -102.340555 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -22.497 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: 421 Temperature: 1.250000 Total energy: -217.773904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.773904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.773904 (E_RNA) where: Base-Base interactions energy: -135.074 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.026 local terms energy: -82.674658 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -147.406713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.406713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.406713 (E_RNA) where: Base-Base interactions energy: -74.239 where: short stacking energy: -41.379 Base-Backbone interact. energy: 0.366 local terms energy: -73.533646 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -10.302 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -125.252817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.252817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.252817 (E_RNA) where: Base-Base interactions energy: -60.916 where: short stacking energy: -29.031 Base-Backbone interact. energy: -1.884 local terms energy: -62.453201 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -10.566 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: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -392.495695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.495695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.495695 (E_RNA) where: Base-Base interactions energy: -267.970 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.197 local terms energy: -124.328850 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -38.836 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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -388.949071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.949071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.949071 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -114.499 Base-Backbone interact. energy: -0.124 local terms energy: -124.914996 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -380.308904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.308904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.308904 (E_RNA) where: Base-Base interactions energy: -258.344 where: short stacking energy: -116.892 Base-Backbone interact. energy: -0.608 local terms energy: -121.356921 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -34.941 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: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -344.991053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.991053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.991053 (E_RNA) where: Base-Base interactions energy: -236.432 where: short stacking energy: -91.512 Base-Backbone interact. energy: -0.169 local terms energy: -108.389743 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -371.504939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.504939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.504939 (E_RNA) where: Base-Base interactions energy: -245.430 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.063 local terms energy: -126.012561 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -353.338086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.338086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.338086 (E_RNA) where: Base-Base interactions energy: -234.912 where: short stacking energy: -98.631 Base-Backbone interact. energy: -3.170 local terms energy: -115.256164 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -307.874012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.874012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.874012 (E_RNA) where: Base-Base interactions energy: -208.139 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.398 local terms energy: -99.336635 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -216.737008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.737008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.737008 (E_RNA) where: Base-Base interactions energy: -129.235 where: short stacking energy: -62.414 Base-Backbone interact. energy: 0.724 local terms energy: -88.226030 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -13.408 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -114.419927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.419927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.419927 (E_RNA) where: Base-Base interactions energy: -46.639 where: short stacking energy: -46.148 Base-Backbone interact. energy: -0.260 local terms energy: -67.521385 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -7.812 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -120.190065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.190065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.190065 (E_RNA) where: Base-Base interactions energy: -46.119 where: short stacking energy: -39.579 Base-Backbone interact. energy: -0.657 local terms energy: -73.413246 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -395.617589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.617589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.617589 (E_RNA) where: Base-Base interactions energy: -268.881 where: short stacking energy: -121.772 Base-Backbone interact. energy: -1.375 local terms energy: -125.361385 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -388.167549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.167549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.167549 (E_RNA) where: Base-Base interactions energy: -264.721 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.306 local terms energy: -123.141136 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -35.451 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -379.305652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.305652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.305652 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.015 local terms energy: -116.478141 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -360.155407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.155407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.155407 (E_RNA) where: Base-Base interactions energy: -243.717 where: short stacking energy: -113.837 Base-Backbone interact. energy: 0.178 local terms energy: -116.616448 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -34.575 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: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -330.761183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.761183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.761183 (E_RNA) where: Base-Base interactions energy: -225.883 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.730 local terms energy: -104.148257 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -26.831 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -346.236166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.236166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.236166 (E_RNA) where: Base-Base interactions energy: -241.391 where: short stacking energy: -105.931 Base-Backbone interact. energy: 0.112 local terms energy: -104.956998 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -307.232713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.232713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.232713 (E_RNA) where: Base-Base interactions energy: -211.080 where: short stacking energy: -92.106 Base-Backbone interact. energy: -1.089 local terms energy: -95.064089 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -223.662757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.662757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.662757 (E_RNA) where: Base-Base interactions energy: -149.679 where: short stacking energy: -59.625 Base-Backbone interact. energy: -0.251 local terms energy: -73.733256 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -148.360598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.360598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.360598 (E_RNA) where: Base-Base interactions energy: -75.522 where: short stacking energy: -42.246 Base-Backbone interact. energy: -0.231 local terms energy: -72.608390 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -6.235 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -112.981131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.981131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.981131 (E_RNA) where: Base-Base interactions energy: -41.682 where: short stacking energy: -24.307 Base-Backbone interact. energy: -0.555 local terms energy: -70.744459 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -8.771 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -383.121005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.121005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.121005 (E_RNA) where: Base-Base interactions energy: -255.746 where: short stacking energy: -117.268 Base-Backbone interact. energy: -0.004 local terms energy: -127.371013 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -34.655 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -389.292386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.292386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.292386 (E_RNA) where: Base-Base interactions energy: -260.637 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.574 local terms energy: -128.081278 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -370.822075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.822075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.822075 (E_RNA) where: Base-Base interactions energy: -253.690 where: short stacking energy: -113.843 Base-Backbone interact. energy: -0.040 local terms energy: -117.092228 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -34.440 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -372.336841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.336841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.336841 (E_RNA) where: Base-Base interactions energy: -254.400 where: short stacking energy: -116.332 Base-Backbone interact. energy: -0.071 local terms energy: -117.865372 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -347.251464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.251464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.251464 (E_RNA) where: Base-Base interactions energy: -238.047 where: short stacking energy: -102.643 Base-Backbone interact. energy: -0.005 local terms energy: -109.199407 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -347.746694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.746694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.746694 (E_RNA) where: Base-Base interactions energy: -233.482 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.068 local terms energy: -114.196808 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -308.249000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.249000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.249000 (E_RNA) where: Base-Base interactions energy: -206.714 where: short stacking energy: -90.619 Base-Backbone interact. energy: -0.641 local terms energy: -100.893747 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -236.038052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.038052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.038052 (E_RNA) where: Base-Base interactions energy: -155.542 where: short stacking energy: -56.515 Base-Backbone interact. energy: -0.296 local terms energy: -80.199597 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -14.227 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -123.571941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.571941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.571941 (E_RNA) where: Base-Base interactions energy: -48.260 where: short stacking energy: -48.260 Base-Backbone interact. energy: -0.213 local terms energy: -75.099579 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -13.735 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -113.314860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.314860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.314860 (E_RNA) where: Base-Base interactions energy: -36.230 where: short stacking energy: -32.504 Base-Backbone interact. energy: 0.964 local terms energy: -78.049333 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: 0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -379.232320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.232320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.232320 (E_RNA) where: Base-Base interactions energy: -248.278 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.021 local terms energy: -130.933810 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -35.851 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -387.098095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.098095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.098095 (E_RNA) where: Base-Base interactions energy: -259.020 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.988 local terms energy: -127.090293 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -375.996928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.996928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.996928 (E_RNA) where: Base-Base interactions energy: -251.227 where: short stacking energy: -113.253 Base-Backbone interact. energy: -0.010 local terms energy: -124.759619 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -379.743695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.743695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.743695 (E_RNA) where: Base-Base interactions energy: -258.952 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.622 local terms energy: -120.170305 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -340.684524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.684524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.684524 (E_RNA) where: Base-Base interactions energy: -232.023 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.425 local terms energy: -108.236478 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -309.843400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.843400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.843400 (E_RNA) where: Base-Base interactions energy: -210.060 where: short stacking energy: -85.315 Base-Backbone interact. energy: -0.191 local terms energy: -99.592198 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -26.919 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: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -339.391477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.391477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.391477 (E_RNA) where: Base-Base interactions energy: -234.528 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.249 local terms energy: -104.614385 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -27.563 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -214.584052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.584052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.584052 (E_RNA) where: Base-Base interactions energy: -137.302 where: short stacking energy: -58.760 Base-Backbone interact. energy: 1.184 local terms energy: -78.465629 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -117.503837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.503837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.503837 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -36.343 Base-Backbone interact. energy: -0.229 local terms energy: -78.378821 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -110.884245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.884245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.884245 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -23.869 Base-Backbone interact. energy: 0.486 local terms energy: -61.911539 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: 4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -396.019010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.019010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.019010 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.022 local terms energy: -126.346027 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -383.313636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.313636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.313636 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -117.817 Base-Backbone interact. energy: -2.196 local terms energy: -115.901842 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -31.120 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -380.497675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.497675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.497675 (E_RNA) where: Base-Base interactions energy: -255.837 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.001 local terms energy: -124.659478 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -362.245584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.245584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.245584 (E_RNA) where: Base-Base interactions energy: -242.370 where: short stacking energy: -106.185 Base-Backbone interact. energy: -0.739 local terms energy: -119.136979 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -339.336176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.336176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.336176 (E_RNA) where: Base-Base interactions energy: -227.697 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.611 local terms energy: -111.028412 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -337.961980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.961980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.961980 (E_RNA) where: Base-Base interactions energy: -233.724 where: short stacking energy: -102.678 Base-Backbone interact. energy: 0.516 local terms energy: -104.753616 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -24.056 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -331.430528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.430528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.430528 (E_RNA) where: Base-Base interactions energy: -224.446 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.175 local terms energy: -106.810064 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -244.222892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.222892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.222892 (E_RNA) where: Base-Base interactions energy: -165.120 where: short stacking energy: -77.606 Base-Backbone interact. energy: 0.104 local terms energy: -79.206967 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -116.234697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.234697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.234697 (E_RNA) where: Base-Base interactions energy: -42.511 where: short stacking energy: -42.302 Base-Backbone interact. energy: -0.305 local terms energy: -73.419253 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -99.487052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.487052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.487052 (E_RNA) where: Base-Base interactions energy: -28.066 where: short stacking energy: -25.873 Base-Backbone interact. energy: -1.982 local terms energy: -69.439400 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -402.201545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.201545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.201545 (E_RNA) where: Base-Base interactions energy: -267.502 where: short stacking energy: -123.036 Base-Backbone interact. energy: -0.017 local terms energy: -134.682382 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.011 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -384.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.090494 (E_RNA) where: Base-Base interactions energy: -268.710 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.609 local terms energy: -114.771247 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -374.047359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.047359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.047359 (E_RNA) where: Base-Base interactions energy: -255.603 where: short stacking energy: -115.950 Base-Backbone interact. energy: 1.715 local terms energy: -120.158520 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -336.984204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.984204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.984204 (E_RNA) where: Base-Base interactions energy: -230.400 where: short stacking energy: -92.012 Base-Backbone interact. energy: -0.149 local terms energy: -106.435347 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -365.437268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.437268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.437268 (E_RNA) where: Base-Base interactions energy: -254.428 where: short stacking energy: -114.135 Base-Backbone interact. energy: -0.011 local terms energy: -110.998032 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -347.994751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.994751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.994751 (E_RNA) where: Base-Base interactions energy: -236.627 where: short stacking energy: -103.795 Base-Backbone interact. energy: 0.851 local terms energy: -112.218533 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -29.405 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: 427 Temperature: 1.200000 Total energy: -321.862426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.862426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.862426 (E_RNA) where: Base-Base interactions energy: -211.802 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.101 local terms energy: -109.959487 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -237.496090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.496090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.496090 (E_RNA) where: Base-Base interactions energy: -148.383 where: short stacking energy: -65.897 Base-Backbone interact. energy: -1.001 local terms energy: -88.112828 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -120.881293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.881293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.881293 (E_RNA) where: Base-Base interactions energy: -44.648 where: short stacking energy: -41.583 Base-Backbone interact. energy: -0.130 local terms energy: -76.103549 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -98.832622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.832622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.832622 (E_RNA) where: Base-Base interactions energy: -38.800 where: short stacking energy: -34.196 Base-Backbone interact. energy: 0.714 local terms energy: -60.746170 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: 2.061 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: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -391.567721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.567721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.567721 (E_RNA) where: Base-Base interactions energy: -267.614 where: short stacking energy: -124.571 Base-Backbone interact. energy: -0.077 local terms energy: -123.876967 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -381.369593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.369593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.369593 (E_RNA) where: Base-Base interactions energy: -256.285 where: short stacking energy: -115.320 Base-Backbone interact. energy: 0.152 local terms energy: -125.236441 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -374.213401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.213401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.213401 (E_RNA) where: Base-Base interactions energy: -252.028 where: short stacking energy: -105.262 Base-Backbone interact. energy: -0.062 local terms energy: -122.122851 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -336.829209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.829209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.829209 (E_RNA) where: Base-Base interactions energy: -223.667 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.876 local terms energy: -112.286646 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -371.979507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.979507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.979507 (E_RNA) where: Base-Base interactions energy: -253.331 where: short stacking energy: -118.797 Base-Backbone interact. energy: -0.032 local terms energy: -118.616609 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -305.885615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.885615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.885615 (E_RNA) where: Base-Base interactions energy: -209.297 where: short stacking energy: -89.712 Base-Backbone interact. energy: -1.106 local terms energy: -95.482446 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -260.290240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.290240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.290240 (E_RNA) where: Base-Base interactions energy: -169.560 where: short stacking energy: -71.597 Base-Backbone interact. energy: -0.586 local terms energy: -90.144517 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -13.613 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -296.710212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.710212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.710212 (E_RNA) where: Base-Base interactions energy: -209.544 where: short stacking energy: -83.850 Base-Backbone interact. energy: -0.031 local terms energy: -87.135515 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -24.654 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -110.315781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.315781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.315781 (E_RNA) where: Base-Base interactions energy: -29.924 where: short stacking energy: -24.898 Base-Backbone interact. energy: 0.051 local terms energy: -80.443050 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -0.769 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -124.222499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.222499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.222499 (E_RNA) where: Base-Base interactions energy: -45.468 where: short stacking energy: -41.859 Base-Backbone interact. energy: -0.165 local terms energy: -78.589983 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -7.539 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -390.824773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.824773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.824773 (E_RNA) where: Base-Base interactions energy: -263.694 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.632 local terms energy: -126.498608 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -388.057617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.057617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.057617 (E_RNA) where: Base-Base interactions energy: -261.343 where: short stacking energy: -116.791 Base-Backbone interact. energy: -1.440 local terms energy: -125.275285 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -382.923910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.923910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.923910 (E_RNA) where: Base-Base interactions energy: -261.980 where: short stacking energy: -120.087 Base-Backbone interact. energy: -0.039 local terms energy: -120.905216 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -36.759 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -362.647941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.647941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.647941 (E_RNA) where: Base-Base interactions energy: -239.574 where: short stacking energy: -102.752 Base-Backbone interact. energy: -0.219 local terms energy: -122.855299 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -315.762603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.762603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.762603 (E_RNA) where: Base-Base interactions energy: -216.670 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.077 local terms energy: -99.015861 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -340.580011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.580011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.580011 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.016 local terms energy: -113.319083 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -252.921674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.921674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.921674 (E_RNA) where: Base-Base interactions energy: -160.044 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.594 local terms energy: -92.284456 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -328.435522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.435522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.435522 (E_RNA) where: Base-Base interactions energy: -228.960 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.037 local terms energy: -99.438104 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -117.896827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.896827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.896827 (E_RNA) where: Base-Base interactions energy: -38.224 where: short stacking energy: -36.161 Base-Backbone interact. energy: -0.242 local terms energy: -79.430374 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -108.578877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.578877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.578877 (E_RNA) where: Base-Base interactions energy: -46.910 where: short stacking energy: -36.163 Base-Backbone interact. energy: -0.479 local terms energy: -61.189971 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -14.453 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -394.588386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.588386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.588386 (E_RNA) where: Base-Base interactions energy: -272.781 where: short stacking energy: -118.633 Base-Backbone interact. energy: -0.307 local terms energy: -121.500228 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -385.511080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.511080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.511080 (E_RNA) where: Base-Base interactions energy: -266.077 where: short stacking energy: -115.829 Base-Backbone interact. energy: -0.002 local terms energy: -119.432652 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -381.564584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.564584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.564584 (E_RNA) where: Base-Base interactions energy: -259.665 where: short stacking energy: -116.720 Base-Backbone interact. energy: -0.001 local terms energy: -121.898445 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -35.524 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -366.506670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.506670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.506670 (E_RNA) where: Base-Base interactions energy: -247.958 where: short stacking energy: -109.170 Base-Backbone interact. energy: -0.022 local terms energy: -118.526659 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -36.198 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -368.447261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.447261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.447261 (E_RNA) where: Base-Base interactions energy: -242.404 where: short stacking energy: -103.734 Base-Backbone interact. energy: -0.632 local terms energy: -125.411702 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -294.113960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.113960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.113960 (E_RNA) where: Base-Base interactions energy: -208.767 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.514 local terms energy: -84.832494 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -21.803 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -324.004229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.004229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.004229 (E_RNA) where: Base-Base interactions energy: -215.107 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.508 local terms energy: -108.389836 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -26.194 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -207.336822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.336822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.336822 (E_RNA) where: Base-Base interactions energy: -123.814 where: short stacking energy: -49.284 Base-Backbone interact. energy: 0.221 local terms energy: -83.743569 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -108.892987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.892987 (E_RNA) where: Base-Base interactions energy: -39.562 where: short stacking energy: -27.294 Base-Backbone interact. energy: -0.254 local terms energy: -69.076852 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: 2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -105.906673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.906673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.906673 (E_RNA) where: Base-Base interactions energy: -41.788 where: short stacking energy: -33.115 Base-Backbone interact. energy: -1.029 local terms energy: -63.090132 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -6.788 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -391.778685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.778685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.778685 (E_RNA) where: Base-Base interactions energy: -267.080 where: short stacking energy: -120.066 Base-Backbone interact. energy: 0.622 local terms energy: -125.320420 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -388.098048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.098048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.098048 (E_RNA) where: Base-Base interactions energy: -266.080 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.009 local terms energy: -122.008880 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -386.759242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.759242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.759242 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.651 local terms energy: -127.802192 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -371.876672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.876672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.876672 (E_RNA) where: Base-Base interactions energy: -249.032 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.065 local terms energy: -122.779559 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -363.154552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.154552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.154552 (E_RNA) where: Base-Base interactions energy: -245.537 where: short stacking energy: -114.236 Base-Backbone interact. energy: -0.160 local terms energy: -117.457609 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -323.424759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.424759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.424759 (E_RNA) where: Base-Base interactions energy: -215.099 where: short stacking energy: -89.931 Base-Backbone interact. energy: -0.146 local terms energy: -108.180028 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -30.851 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -283.438796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.438796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.438796 (E_RNA) where: Base-Base interactions energy: -194.088 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.116 local terms energy: -89.234132 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -226.368153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.368153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.368153 (E_RNA) where: Base-Base interactions energy: -143.900 where: short stacking energy: -56.365 Base-Backbone interact. energy: -1.256 local terms energy: -81.212170 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -13.337 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -112.674880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.674880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.674880 (E_RNA) where: Base-Base interactions energy: -42.860 where: short stacking energy: -42.284 Base-Backbone interact. energy: -0.229 local terms energy: -69.586399 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -10.739 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -116.577438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.577438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.577438 (E_RNA) where: Base-Base interactions energy: -38.527 where: short stacking energy: -22.778 Base-Backbone interact. energy: -0.459 local terms energy: -77.591706 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -392.492607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.492607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.492607 (E_RNA) where: Base-Base interactions energy: -263.820 where: short stacking energy: -120.220 Base-Backbone interact. energy: -1.240 local terms energy: -127.431991 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -388.610965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.610965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.610965 (E_RNA) where: Base-Base interactions energy: -259.911 where: short stacking energy: -121.700 Base-Backbone interact. energy: -0.390 local terms energy: -128.310269 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -391.940350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.940350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.940350 (E_RNA) where: Base-Base interactions energy: -269.056 where: short stacking energy: -120.759 Base-Backbone interact. energy: -0.092 local terms energy: -122.792861 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -378.781489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.781489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.781489 (E_RNA) where: Base-Base interactions energy: -266.514 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.003 local terms energy: -112.264933 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -323.207565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.207565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.207565 (E_RNA) where: Base-Base interactions energy: -228.092 where: short stacking energy: -90.287 Base-Backbone interact. energy: 0.086 local terms energy: -95.201002 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -366.187852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.187852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.187852 (E_RNA) where: Base-Base interactions energy: -246.153 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.153 local terms energy: -119.881690 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -253.871946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.871946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.871946 (E_RNA) where: Base-Base interactions energy: -158.714 where: short stacking energy: -72.655 Base-Backbone interact. energy: -1.027 local terms energy: -94.131057 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -207.862524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.862524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.862524 (E_RNA) where: Base-Base interactions energy: -115.898 where: short stacking energy: -64.645 Base-Backbone interact. energy: 0.205 local terms energy: -92.169662 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -114.040553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.040553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.040553 (E_RNA) where: Base-Base interactions energy: -34.237 where: short stacking energy: -33.357 Base-Backbone interact. energy: -0.405 local terms energy: -79.399080 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -114.124983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.124983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.124983 (E_RNA) where: Base-Base interactions energy: -36.771 where: short stacking energy: -30.494 Base-Backbone interact. energy: -1.135 local terms energy: -76.218439 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -385.573695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.573695 (E_RNA) where: Base-Base interactions energy: -264.526 where: short stacking energy: -120.591 Base-Backbone interact. energy: -0.021 local terms energy: -121.027052 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -391.099242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.099242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.099242 (E_RNA) where: Base-Base interactions energy: -270.915 where: short stacking energy: -122.339 Base-Backbone interact. energy: -1.423 local terms energy: -118.761358 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -373.823294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.823294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.823294 (E_RNA) where: Base-Base interactions energy: -252.818 where: short stacking energy: -111.539 Base-Backbone interact. energy: -0.115 local terms energy: -120.889889 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -34.294 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -361.664366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.664366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.664366 (E_RNA) where: Base-Base interactions energy: -247.426 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.118 local terms energy: -114.120349 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -336.416439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.416439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.416439 (E_RNA) where: Base-Base interactions energy: -234.579 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.187 local terms energy: -101.650654 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -354.059834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.059834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.059834 (E_RNA) where: Base-Base interactions energy: -245.892 where: short stacking energy: -109.356 Base-Backbone interact. energy: -0.007 local terms energy: -108.160925 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -34.664 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -226.991290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.991290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.991290 (E_RNA) where: Base-Base interactions energy: -146.571 where: short stacking energy: -74.029 Base-Backbone interact. energy: -1.038 local terms energy: -79.381761 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -10.727 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -215.453072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.453072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.453072 (E_RNA) where: Base-Base interactions energy: -126.163 where: short stacking energy: -55.926 Base-Backbone interact. energy: 2.033 local terms energy: -91.322553 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.284 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -112.216058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.216058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.216058 (E_RNA) where: Base-Base interactions energy: -41.388 where: short stacking energy: -39.045 Base-Backbone interact. energy: -1.418 local terms energy: -69.410399 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -106.522207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.522207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.522207 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -37.363 Base-Backbone interact. energy: 2.226 local terms energy: -65.533966 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: 0.154 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: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -391.497081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.497081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.497081 (E_RNA) where: Base-Base interactions energy: -258.187 where: short stacking energy: -119.119 Base-Backbone interact. energy: -1.024 local terms energy: -132.286216 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -38.959 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -380.238626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.238626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.238626 (E_RNA) where: Base-Base interactions energy: -267.695 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.666 local terms energy: -111.876926 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -374.974088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.974088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.974088 (E_RNA) where: Base-Base interactions energy: -261.594 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.093 local terms energy: -113.287132 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -32.390 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -374.086798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.086798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.086798 (E_RNA) where: Base-Base interactions energy: -257.039 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.006 local terms energy: -117.042028 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -33.593 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -381.202716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.202716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.202716 (E_RNA) where: Base-Base interactions energy: -260.527 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.241 local terms energy: -120.434789 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -335.841166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.841166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.841166 (E_RNA) where: Base-Base interactions energy: -222.885 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.156 local terms energy: -112.799664 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -209.923450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.923450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.923450 (E_RNA) where: Base-Base interactions energy: -124.713 where: short stacking energy: -45.603 Base-Backbone interact. energy: 0.683 local terms energy: -85.892762 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -213.138699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.138699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.138699 (E_RNA) where: Base-Base interactions energy: -137.505 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.453 local terms energy: -75.181537 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -110.086894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.086894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.086894 (E_RNA) where: Base-Base interactions energy: -40.045 where: short stacking energy: -33.498 Base-Backbone interact. energy: 0.071 local terms energy: -70.113071 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -14.786 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: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -104.068077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.068077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.068077 (E_RNA) where: Base-Base interactions energy: -35.715 where: short stacking energy: -25.243 Base-Backbone interact. energy: 0.543 local terms energy: -68.895632 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -391.166511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.166511 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.000 local terms energy: -131.533812 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -37.678 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: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -384.538273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.538273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.538273 (E_RNA) where: Base-Base interactions energy: -266.113 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.123 local terms energy: -118.301745 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -31.858 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: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -379.389496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.389496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.389496 (E_RNA) where: Base-Base interactions energy: -256.446 where: short stacking energy: -112.732 Base-Backbone interact. energy: -1.422 local terms energy: -121.521533 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -355.572741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.572741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.572741 (E_RNA) where: Base-Base interactions energy: -235.260 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.442 local terms energy: -119.870619 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.568 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: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -365.173197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.173197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.173197 (E_RNA) where: Base-Base interactions energy: -250.474 where: short stacking energy: -107.929 Base-Backbone interact. energy: -0.001 local terms energy: -114.698184 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -321.974725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.974725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.974725 (E_RNA) where: Base-Base interactions energy: -219.468 where: short stacking energy: -92.855 Base-Backbone interact. energy: -0.006 local terms energy: -102.501286 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -22.500 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -216.842361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.842361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.842361 (E_RNA) where: Base-Base interactions energy: -125.405 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.241 local terms energy: -91.195440 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -13.608 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: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -224.937887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.937887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.937887 (E_RNA) where: Base-Base interactions energy: -134.533 where: short stacking energy: -61.253 Base-Backbone interact. energy: -0.550 local terms energy: -89.854812 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -111.463805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.463805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.463805 (E_RNA) where: Base-Base interactions energy: -38.843 where: short stacking energy: -30.418 Base-Backbone interact. energy: -0.134 local terms energy: -72.486707 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -109.485229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485229 (E_RNA) where: Base-Base interactions energy: -40.221 where: short stacking energy: -38.559 Base-Backbone interact. energy: -0.394 local terms energy: -68.870156 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -396.372898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.372898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.372898 (E_RNA) where: Base-Base interactions energy: -267.714 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.003 local terms energy: -128.655453 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -373.785633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.785633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.785633 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.107 local terms energy: -112.694053 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -375.330158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.330158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.330158 (E_RNA) where: Base-Base interactions energy: -259.546 where: short stacking energy: -115.175 Base-Backbone interact. energy: -1.141 local terms energy: -114.642759 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -32.477 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: 436 Temperature: 1.050000 Total energy: -361.258603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.258603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.258603 (E_RNA) where: Base-Base interactions energy: -250.701 where: short stacking energy: -113.291 Base-Backbone interact. energy: -0.004 local terms energy: -110.553955 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -328.258120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.258120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.258120 (E_RNA) where: Base-Base interactions energy: -226.838 where: short stacking energy: -82.106 Base-Backbone interact. energy: -0.591 local terms energy: -100.828758 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -22.553 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -350.734919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.734919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.734919 (E_RNA) where: Base-Base interactions energy: -235.420 where: short stacking energy: -101.894 Base-Backbone interact. energy: -0.002 local terms energy: -115.312825 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -32.171 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -251.019175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.019175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.019175 (E_RNA) where: Base-Base interactions energy: -159.553 where: short stacking energy: -68.839 Base-Backbone interact. energy: -0.324 local terms energy: -91.142295 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -18.038 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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -208.019433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.019433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.019433 (E_RNA) where: Base-Base interactions energy: -117.371 where: short stacking energy: -57.111 Base-Backbone interact. energy: -0.278 local terms energy: -90.371141 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -9.716 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -122.529070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.529070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.529070 (E_RNA) where: Base-Base interactions energy: -65.845 where: short stacking energy: -27.872 Base-Backbone interact. energy: -1.147 local terms energy: -55.537122 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: 5.017 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -106.747703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.747703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.747703 (E_RNA) where: Base-Base interactions energy: -40.646 where: short stacking energy: -31.523 Base-Backbone interact. energy: -0.114 local terms energy: -65.988068 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -10.485 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -394.181797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.181797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.181797 (E_RNA) where: Base-Base interactions energy: -266.358 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.101 local terms energy: -127.722882 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -35.438 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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -379.166457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.166457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.166457 (E_RNA) where: Base-Base interactions energy: -252.422 where: short stacking energy: -110.955 Base-Backbone interact. energy: -0.665 local terms energy: -126.079505 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -35.037 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: 437 Temperature: 1.000000 Total energy: -375.309841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.309841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.309841 (E_RNA) where: Base-Base interactions energy: -252.682 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.799 local terms energy: -121.828178 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -36.807 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -376.893360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.893360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.893360 (E_RNA) where: Base-Base interactions energy: -246.021 where: short stacking energy: -114.484 Base-Backbone interact. energy: -0.098 local terms energy: -130.774879 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -327.396373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.396373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.396373 (E_RNA) where: Base-Base interactions energy: -218.295 where: short stacking energy: -90.746 Base-Backbone interact. energy: -0.704 local terms energy: -108.397886 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -364.610381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.610381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.610381 (E_RNA) where: Base-Base interactions energy: -251.117 where: short stacking energy: -107.912 Base-Backbone interact. energy: -0.001 local terms energy: -113.491881 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -244.304551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.304551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.304551 (E_RNA) where: Base-Base interactions energy: -153.804 where: short stacking energy: -68.215 Base-Backbone interact. energy: -2.489 local terms energy: -88.012293 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -203.466569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.466569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.466569 (E_RNA) where: Base-Base interactions energy: -117.975 where: short stacking energy: -60.154 Base-Backbone interact. energy: 1.653 local terms energy: -87.145469 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -119.597668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.597668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.597668 (E_RNA) where: Base-Base interactions energy: -64.447 where: short stacking energy: -43.168 Base-Backbone interact. energy: 0.628 local terms energy: -55.778029 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -107.044766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.044766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.044766 (E_RNA) where: Base-Base interactions energy: -32.399 where: short stacking energy: -27.011 Base-Backbone interact. energy: -0.263 local terms energy: -74.383233 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: 4.572 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: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -390.113192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.113192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.113192 (E_RNA) where: Base-Base interactions energy: -262.101 where: short stacking energy: -124.359 Base-Backbone interact. energy: -0.003 local terms energy: -128.008982 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -376.319637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.319637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.319637 (E_RNA) where: Base-Base interactions energy: -254.566 where: short stacking energy: -114.024 Base-Backbone interact. energy: -1.241 local terms energy: -120.512521 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -374.983524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.983524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.983524 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.467 local terms energy: -114.553753 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -36.994 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -363.968341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.968341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.968341 (E_RNA) where: Base-Base interactions energy: -247.132 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.008 local terms energy: -116.827985 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -32.061 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: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -357.394606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.394606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.394606 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -104.559 Base-Backbone interact. energy: -0.081 local terms energy: -117.223600 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -33.489 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: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -325.476830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.476830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.476830 (E_RNA) where: Base-Base interactions energy: -227.925 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.383 local terms energy: -97.168643 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -220.565394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.565394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.565394 (E_RNA) where: Base-Base interactions energy: -137.238 where: short stacking energy: -65.875 Base-Backbone interact. energy: -0.625 local terms energy: -82.702046 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -190.223536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.223536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.223536 (E_RNA) where: Base-Base interactions energy: -115.205 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.442 local terms energy: -74.576763 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -118.724266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.724266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.724266 (E_RNA) where: Base-Base interactions energy: -46.858 where: short stacking energy: -29.665 Base-Backbone interact. energy: -0.178 local terms energy: -71.688143 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -113.160989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.160989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.160989 (E_RNA) where: Base-Base interactions energy: -53.328 where: short stacking energy: -53.311 Base-Backbone interact. energy: -0.125 local terms energy: -59.708312 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -7.562 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -387.339806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.339806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.339806 (E_RNA) where: Base-Base interactions energy: -264.953 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.293 local terms energy: -122.093980 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -375.392878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.392878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.392878 (E_RNA) where: Base-Base interactions energy: -254.060 where: short stacking energy: -112.217 Base-Backbone interact. energy: 0.075 local terms energy: -121.407486 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -34.162 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -376.516721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.516721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.516721 (E_RNA) where: Base-Base interactions energy: -253.863 where: short stacking energy: -113.475 Base-Backbone interact. energy: -0.000 local terms energy: -122.652898 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -357.011399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.011399 (E_RNA) where: Base-Base interactions energy: -246.391 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.003 local terms energy: -110.617471 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -30.609 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -354.508370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.508370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.508370 (E_RNA) where: Base-Base interactions energy: -246.035 where: short stacking energy: -112.111 Base-Backbone interact. energy: -0.320 local terms energy: -108.154095 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -326.889695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.889695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.889695 (E_RNA) where: Base-Base interactions energy: -228.917 where: short stacking energy: -91.577 Base-Backbone interact. energy: -0.915 local terms energy: -97.056921 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -27.162 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: 439 Temperature: 1.200000 Total energy: -257.415035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.415035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.415035 (E_RNA) where: Base-Base interactions energy: -152.502 where: short stacking energy: -67.446 Base-Backbone interact. energy: -0.038 local terms energy: -104.874505 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -17.179 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -227.267825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.267825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.267825 (E_RNA) where: Base-Base interactions energy: -136.373 where: short stacking energy: -62.650 Base-Backbone interact. energy: -0.156 local terms energy: -90.738874 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -112.864720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.864720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.864720 (E_RNA) where: Base-Base interactions energy: -56.491 where: short stacking energy: -43.652 Base-Backbone interact. energy: -0.076 local terms energy: -56.297913 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: 0.339 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -111.846955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.846955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.846955 (E_RNA) where: Base-Base interactions energy: -42.653 where: short stacking energy: -27.734 Base-Backbone interact. energy: -0.383 local terms energy: -68.810931 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -1.230 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: 440 Temperature: 0.900000 Total energy: -383.315584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.315584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.315584 (E_RNA) where: Base-Base interactions energy: -261.248 where: short stacking energy: -112.928 Base-Backbone interact. energy: -0.001 local terms energy: -122.066321 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -385.668539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.668539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.668539 (E_RNA) where: Base-Base interactions energy: -260.135 where: short stacking energy: -117.693 Base-Backbone interact. energy: -1.315 local terms energy: -124.219453 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -377.000437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.000437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.000437 (E_RNA) where: Base-Base interactions energy: -267.390 where: short stacking energy: -111.426 Base-Backbone interact. energy: -0.716 local terms energy: -108.894621 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -367.657584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.657584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.657584 (E_RNA) where: Base-Base interactions energy: -248.827 where: short stacking energy: -113.899 Base-Backbone interact. energy: -0.193 local terms energy: -118.636882 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -353.449610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.449610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.449610 (E_RNA) where: Base-Base interactions energy: -238.818 where: short stacking energy: -111.693 Base-Backbone interact. energy: -0.160 local terms energy: -114.471335 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -32.962 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: 440 Temperature: 1.150000 Total energy: -306.166511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.166511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.166511 (E_RNA) where: Base-Base interactions energy: -217.877 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.224 local terms energy: -88.064995 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -257.389708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.389708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.389708 (E_RNA) where: Base-Base interactions energy: -170.893 where: short stacking energy: -67.756 Base-Backbone interact. energy: -0.366 local terms energy: -86.130638 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -21.436 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: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -237.381746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.381746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.381746 (E_RNA) where: Base-Base interactions energy: -149.419 where: short stacking energy: -76.756 Base-Backbone interact. energy: -0.262 local terms energy: -87.700718 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -118.327701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.327701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.327701 (E_RNA) where: Base-Base interactions energy: -37.780 where: short stacking energy: -29.650 Base-Backbone interact. energy: 0.393 local terms energy: -80.941221 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -3.544 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: 440 Temperature: 1.350000 Total energy: -110.394727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.394727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.394727 (E_RNA) where: Base-Base interactions energy: -43.829 where: short stacking energy: -41.546 Base-Backbone interact. energy: -0.084 local terms energy: -66.481363 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -387.330207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.330207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.330207 (E_RNA) where: Base-Base interactions energy: -267.826 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.002 local terms energy: -119.502868 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -383.679371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.679371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.679371 (E_RNA) where: Base-Base interactions energy: -257.391 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.136 local terms energy: -126.151470 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -373.960326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.960326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.960326 (E_RNA) where: Base-Base interactions energy: -252.187 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.536 local terms energy: -121.237252 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -372.170410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.170410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.170410 (E_RNA) where: Base-Base interactions energy: -251.931 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.123 local terms energy: -120.116086 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -359.657990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.657990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.657990 (E_RNA) where: Base-Base interactions energy: -244.704 where: short stacking energy: -104.816 Base-Backbone interact. energy: -0.597 local terms energy: -114.357365 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -264.256681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.256681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.256681 (E_RNA) where: Base-Base interactions energy: -167.683 where: short stacking energy: -85.081 Base-Backbone interact. energy: -0.459 local terms energy: -96.115140 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -301.337658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.337658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.337658 (E_RNA) where: Base-Base interactions energy: -194.876 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.100 local terms energy: -106.361172 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -221.757580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.757580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.757580 (E_RNA) where: Base-Base interactions energy: -147.894 where: short stacking energy: -61.513 Base-Backbone interact. energy: 1.042 local terms energy: -74.905248 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -9.294 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: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -108.987355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.987355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.987355 (E_RNA) where: Base-Base interactions energy: -40.507 where: short stacking energy: -33.800 Base-Backbone interact. energy: -0.560 local terms energy: -67.920003 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: 3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -116.719568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.719568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.719568 (E_RNA) where: Base-Base interactions energy: -57.147 where: short stacking energy: -28.011 Base-Backbone interact. energy: -0.315 local terms energy: -59.257228 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -386.961523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.961523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.961523 (E_RNA) where: Base-Base interactions energy: -268.441 where: short stacking energy: -112.534 Base-Backbone interact. energy: -0.016 local terms energy: -118.505303 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -380.951064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.951064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.951064 (E_RNA) where: Base-Base interactions energy: -258.006 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.169 local terms energy: -122.775997 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -389.510377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.510377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.510377 (E_RNA) where: Base-Base interactions energy: -261.440 where: short stacking energy: -115.054 Base-Backbone interact. energy: 0.410 local terms energy: -128.480476 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -362.909492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.909492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.909492 (E_RNA) where: Base-Base interactions energy: -248.442 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.351 local terms energy: -114.117121 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -352.424491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.424491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.424491 (E_RNA) where: Base-Base interactions energy: -243.060 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.181 local terms energy: -109.183606 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -257.838465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.838465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.838465 (E_RNA) where: Base-Base interactions energy: -161.980 where: short stacking energy: -73.141 Base-Backbone interact. energy: -0.652 local terms energy: -95.205911 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -324.552673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.552673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.552673 (E_RNA) where: Base-Base interactions energy: -214.104 where: short stacking energy: -89.499 Base-Backbone interact. energy: -0.007 local terms energy: -110.441476 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -202.129312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.129312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.129312 (E_RNA) where: Base-Base interactions energy: -122.404 where: short stacking energy: -61.889 Base-Backbone interact. energy: 0.584 local terms energy: -80.309516 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -130.158528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.158528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.158528 (E_RNA) where: Base-Base interactions energy: -58.648 where: short stacking energy: -35.394 Base-Backbone interact. energy: -0.172 local terms energy: -71.338044 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -115.502963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.502963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.502963 (E_RNA) where: Base-Base interactions energy: -39.129 where: short stacking energy: -37.669 Base-Backbone interact. energy: -0.260 local terms energy: -76.113662 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -398.348149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.348149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.348149 (E_RNA) where: Base-Base interactions energy: -269.848 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.637 local terms energy: -127.862904 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -37.997 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -388.209285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.209285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.209285 (E_RNA) where: Base-Base interactions energy: -260.816 where: short stacking energy: -119.697 Base-Backbone interact. energy: -0.690 local terms energy: -126.703895 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -386.994579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.994579 (E_RNA) where: Base-Base interactions energy: -269.162 where: short stacking energy: -115.613 Base-Backbone interact. energy: 0.115 local terms energy: -117.948125 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -35.191 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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -382.852190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.852190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.852190 (E_RNA) where: Base-Base interactions energy: -248.826 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.008 local terms energy: -134.018032 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -366.877339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.877339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.877339 (E_RNA) where: Base-Base interactions energy: -253.500 where: short stacking energy: -113.156 Base-Backbone interact. energy: -0.430 local terms energy: -112.947620 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -325.770952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.770952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.770952 (E_RNA) where: Base-Base interactions energy: -219.068 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.208 local terms energy: -106.495004 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -280.469913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.469913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.469913 (E_RNA) where: Base-Base interactions energy: -195.515 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.842 local terms energy: -84.112510 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -235.153610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.153610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.153610 (E_RNA) where: Base-Base interactions energy: -140.598 where: short stacking energy: -70.574 Base-Backbone interact. energy: -0.331 local terms energy: -94.224099 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -8.218 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -130.358594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.358594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.358594 (E_RNA) where: Base-Base interactions energy: -66.142 where: short stacking energy: -48.176 Base-Backbone interact. energy: -0.472 local terms energy: -63.745158 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -107.024779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.024779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.024779 (E_RNA) where: Base-Base interactions energy: -44.282 where: short stacking energy: -33.985 Base-Backbone interact. energy: -0.254 local terms energy: -62.488530 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -0.281 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: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -397.244365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.244365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.244365 (E_RNA) where: Base-Base interactions energy: -278.052 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.001 local terms energy: -119.191571 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -386.916296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.916296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.916296 (E_RNA) where: Base-Base interactions energy: -273.085 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.777 local terms energy: -113.054443 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -381.834312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.834312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.834312 (E_RNA) where: Base-Base interactions energy: -262.381 where: short stacking energy: -112.972 Base-Backbone interact. energy: -0.046 local terms energy: -119.406917 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -31.445 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -378.044412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.044412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.044412 (E_RNA) where: Base-Base interactions energy: -254.093 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.163 local terms energy: -123.788569 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -35.155 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -357.138306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.138306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.138306 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -112.526 Base-Backbone interact. energy: -0.271 local terms energy: -110.035584 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -33.643 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: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -331.164555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.164555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.164555 (E_RNA) where: Base-Base interactions energy: -228.066 where: short stacking energy: -88.437 Base-Backbone interact. energy: 0.431 local terms energy: -103.529566 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -293.886584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.886584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.886584 (E_RNA) where: Base-Base interactions energy: -198.771 where: short stacking energy: -74.032 Base-Backbone interact. energy: -1.090 local terms energy: -94.025170 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -239.443265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.443265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.443265 (E_RNA) where: Base-Base interactions energy: -153.040 where: short stacking energy: -64.055 Base-Backbone interact. energy: -0.167 local terms energy: -86.235874 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -115.013135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.013135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.013135 (E_RNA) where: Base-Base interactions energy: -42.022 where: short stacking energy: -40.489 Base-Backbone interact. energy: -0.426 local terms energy: -72.565144 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -16.795 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: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -125.260605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.260605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.260605 (E_RNA) where: Base-Base interactions energy: -64.942 where: short stacking energy: -45.854 Base-Backbone interact. energy: -0.110 local terms energy: -60.208881 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: 0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -392.189227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.189227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.189227 (E_RNA) where: Base-Base interactions energy: -267.372 where: short stacking energy: -121.601 Base-Backbone interact. energy: -0.812 local terms energy: -124.005453 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -381.601794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.601794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.601794 (E_RNA) where: Base-Base interactions energy: -253.375 where: short stacking energy: -119.590 Base-Backbone interact. energy: -0.260 local terms energy: -127.966410 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -381.607732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.607732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.607732 (E_RNA) where: Base-Base interactions energy: -259.043 where: short stacking energy: -120.251 Base-Backbone interact. energy: -0.471 local terms energy: -122.093502 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -373.556852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.556852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.556852 (E_RNA) where: Base-Base interactions energy: -255.181 where: short stacking energy: -111.477 Base-Backbone interact. energy: 1.026 local terms energy: -119.401217 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -341.342409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.342409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.342409 (E_RNA) where: Base-Base interactions energy: -246.158 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.041 local terms energy: -95.143399 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -308.900706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.900706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.900706 (E_RNA) where: Base-Base interactions energy: -209.980 where: short stacking energy: -91.265 Base-Backbone interact. energy: -0.560 local terms energy: -98.360622 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -10.667 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: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -302.232968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.232968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.232968 (E_RNA) where: Base-Base interactions energy: -203.700 where: short stacking energy: -85.614 Base-Backbone interact. energy: -0.545 local terms energy: -97.987323 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -24.898 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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -222.411814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.411814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.411814 (E_RNA) where: Base-Base interactions energy: -139.284 where: short stacking energy: -66.449 Base-Backbone interact. energy: 1.941 local terms energy: -85.069171 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -13.499 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: 445 Temperature: 1.300000 Total energy: -112.898036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.898036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.898036 (E_RNA) where: Base-Base interactions energy: -50.415 where: short stacking energy: -24.863 Base-Backbone interact. energy: -1.627 local terms energy: -60.855492 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: 1.371 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: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -103.588916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.588916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.588916 (E_RNA) where: Base-Base interactions energy: -51.103 where: short stacking energy: -11.165 Base-Backbone interact. energy: -0.928 local terms energy: -51.557477 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -8.750 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: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -396.849247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.849247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.849247 (E_RNA) where: Base-Base interactions energy: -267.899 where: short stacking energy: -111.900 Base-Backbone interact. energy: -0.155 local terms energy: -128.795693 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -381.977293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.977293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.977293 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.003 local terms energy: -120.367096 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -384.404043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.404043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.404043 (E_RNA) where: Base-Base interactions energy: -257.180 where: short stacking energy: -111.306 Base-Backbone interact. energy: -0.017 local terms energy: -127.207494 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -379.192283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.192283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.192283 (E_RNA) where: Base-Base interactions energy: -257.560 where: short stacking energy: -115.488 Base-Backbone interact. energy: -0.340 local terms energy: -121.291766 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -355.330206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.330206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.330206 (E_RNA) where: Base-Base interactions energy: -238.925 where: short stacking energy: -109.508 Base-Backbone interact. energy: -0.658 local terms energy: -115.747310 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -298.235507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.235507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.235507 (E_RNA) where: Base-Base interactions energy: -195.737 where: short stacking energy: -83.070 Base-Backbone interact. energy: -0.719 local terms energy: -101.779559 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -295.275397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.275397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.275397 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -79.531 Base-Backbone interact. energy: -0.154 local terms energy: -94.326137 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -20.406 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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -225.698310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.698310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.698310 (E_RNA) where: Base-Base interactions energy: -146.817 where: short stacking energy: -52.573 Base-Backbone interact. energy: -0.671 local terms energy: -78.210885 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -117.729024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.729024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.729024 (E_RNA) where: Base-Base interactions energy: -53.265 where: short stacking energy: -31.497 Base-Backbone interact. energy: -0.390 local terms energy: -64.074708 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -105.426075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.426075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426075 (E_RNA) where: Base-Base interactions energy: -35.665 where: short stacking energy: -17.813 Base-Backbone interact. energy: -0.169 local terms energy: -69.592762 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: 3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -396.865488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.865488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.865488 (E_RNA) where: Base-Base interactions energy: -265.758 where: short stacking energy: -118.481 Base-Backbone interact. energy: -0.261 local terms energy: -130.846526 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -385.227445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.227445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.227445 (E_RNA) where: Base-Base interactions energy: -263.435 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.535 local terms energy: -121.256903 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -369.316579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.316579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.316579 (E_RNA) where: Base-Base interactions energy: -248.617 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.190 local terms energy: -120.509021 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -370.304500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.304500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.304500 (E_RNA) where: Base-Base interactions energy: -249.311 where: short stacking energy: -109.183 Base-Backbone interact. energy: -0.123 local terms energy: -120.870117 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -32.908 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: 447 Temperature: 1.100000 Total energy: -358.212766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.212766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.212766 (E_RNA) where: Base-Base interactions energy: -243.362 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.020 local terms energy: -114.831162 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -319.360171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.360171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.360171 (E_RNA) where: Base-Base interactions energy: -207.810 where: short stacking energy: -85.003 Base-Backbone interact. energy: -0.003 local terms energy: -111.546965 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -274.678397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.678397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.678397 (E_RNA) where: Base-Base interactions energy: -190.913 where: short stacking energy: -72.114 Base-Backbone interact. energy: -1.379 local terms energy: -82.386384 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -14.377 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: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -252.400091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.400091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.400091 (E_RNA) where: Base-Base interactions energy: -163.680 where: short stacking energy: -68.178 Base-Backbone interact. energy: -0.237 local terms energy: -88.482657 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -119.939394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.939394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.939394 (E_RNA) where: Base-Base interactions energy: -39.488 where: short stacking energy: -32.268 Base-Backbone interact. energy: -0.535 local terms energy: -79.916599 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -6.746 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -102.059018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.059018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.059018 (E_RNA) where: Base-Base interactions energy: -36.076 where: short stacking energy: -29.119 Base-Backbone interact. energy: -0.398 local terms energy: -65.584429 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: 4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -388.864177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.864177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.864177 (E_RNA) where: Base-Base interactions energy: -268.513 where: short stacking energy: -117.838 Base-Backbone interact. energy: -1.692 local terms energy: -118.658367 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -386.041094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.041094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.041094 (E_RNA) where: Base-Base interactions energy: -262.340 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.590 local terms energy: -123.111457 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -36.367 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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -373.450344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.450344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.450344 (E_RNA) where: Base-Base interactions energy: -263.601 where: short stacking energy: -124.501 Base-Backbone interact. energy: -0.042 local terms energy: -109.807306 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -380.319587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.319587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.319587 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -104.280 Base-Backbone interact. energy: -0.596 local terms energy: -123.968075 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -34.777 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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -357.895597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.895597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.895597 (E_RNA) where: Base-Base interactions energy: -242.652 where: short stacking energy: -105.686 Base-Backbone interact. energy: -0.594 local terms energy: -114.649870 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -331.806489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.806489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.806489 (E_RNA) where: Base-Base interactions energy: -232.100 where: short stacking energy: -95.342 Base-Backbone interact. energy: -0.751 local terms energy: -98.955275 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -301.925365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.925365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.925365 (E_RNA) where: Base-Base interactions energy: -196.682 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.010 local terms energy: -105.233202 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -28.537 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -253.872734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.872734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.872734 (E_RNA) where: Base-Base interactions energy: -151.867 where: short stacking energy: -69.446 Base-Backbone interact. energy: -0.029 local terms energy: -101.976696 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -125.168350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.168350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.168350 (E_RNA) where: Base-Base interactions energy: -47.162 where: short stacking energy: -35.442 Base-Backbone interact. energy: -0.140 local terms energy: -77.866878 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -120.289952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.289952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.289952 (E_RNA) where: Base-Base interactions energy: -48.434 where: short stacking energy: -40.514 Base-Backbone interact. energy: -0.241 local terms energy: -71.615575 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -391.458706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.458706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.458706 (E_RNA) where: Base-Base interactions energy: -263.324 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.152 local terms energy: -127.982009 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -391.724027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.724027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.724027 (E_RNA) where: Base-Base interactions energy: -258.657 where: short stacking energy: -109.508 Base-Backbone interact. energy: -0.055 local terms energy: -133.011788 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -35.505 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -379.005883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.005883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.005883 (E_RNA) where: Base-Base interactions energy: -257.081 where: short stacking energy: -118.029 Base-Backbone interact. energy: -0.000 local terms energy: -121.923971 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -372.832277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.832277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.832277 (E_RNA) where: Base-Base interactions energy: -251.841 where: short stacking energy: -105.415 Base-Backbone interact. energy: -0.426 local terms energy: -120.565310 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -374.286785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.286785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.286785 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.496 local terms energy: -119.022917 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -302.168324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.168324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.168324 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -89.778 Base-Backbone interact. energy: 0.016 local terms energy: -104.760533 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -285.280714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.280714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.280714 (E_RNA) where: Base-Base interactions energy: -190.191 where: short stacking energy: -72.870 Base-Backbone interact. energy: -0.655 local terms energy: -94.434703 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -23.637 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -259.704171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.704171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.704171 (E_RNA) where: Base-Base interactions energy: -174.614 where: short stacking energy: -73.513 Base-Backbone interact. energy: -0.140 local terms energy: -84.950377 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -12.117 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -112.019276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.019276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.019276 (E_RNA) where: Base-Base interactions energy: -37.535 where: short stacking energy: -36.441 Base-Backbone interact. energy: 0.686 local terms energy: -75.170436 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: 1.184 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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -114.183887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.183887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.183887 (E_RNA) where: Base-Base interactions energy: -44.599 where: short stacking energy: -44.983 Base-Backbone interact. energy: -0.296 local terms energy: -69.288279 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -397.226618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.226618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.226618 (E_RNA) where: Base-Base interactions energy: -264.806 where: short stacking energy: -113.390 Base-Backbone interact. energy: -2.296 local terms energy: -130.124310 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -388.430138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.430138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.430138 (E_RNA) where: Base-Base interactions energy: -263.746 where: short stacking energy: -121.070 Base-Backbone interact. energy: 1.229 local terms energy: -125.912791 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -369.537666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.537666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.537666 (E_RNA) where: Base-Base interactions energy: -248.030 where: short stacking energy: -110.234 Base-Backbone interact. energy: 0.094 local terms energy: -121.601864 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -367.369080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.369080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.369080 (E_RNA) where: Base-Base interactions energy: -251.435 where: short stacking energy: -106.289 Base-Backbone interact. energy: -0.187 local terms energy: -115.746810 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -33.845 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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -362.862455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.862455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.862455 (E_RNA) where: Base-Base interactions energy: -252.423 where: short stacking energy: -115.200 Base-Backbone interact. energy: -0.023 local terms energy: -110.416617 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -305.221913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.221913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.221913 (E_RNA) where: Base-Base interactions energy: -205.660 where: short stacking energy: -83.964 Base-Backbone interact. energy: 0.258 local terms energy: -99.820075 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -17.125 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -318.512938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.512938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.512938 (E_RNA) where: Base-Base interactions energy: -208.454 where: short stacking energy: -87.909 Base-Backbone interact. energy: -0.093 local terms energy: -109.965408 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -266.732935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.732935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.732935 (E_RNA) where: Base-Base interactions energy: -181.278 where: short stacking energy: -68.211 Base-Backbone interact. energy: 1.592 local terms energy: -87.047642 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -115.394214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.394214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.394214 (E_RNA) where: Base-Base interactions energy: -47.414 where: short stacking energy: -36.737 Base-Backbone interact. energy: -0.841 local terms energy: -67.138985 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: 2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -112.282313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.282313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.282313 (E_RNA) where: Base-Base interactions energy: -43.002 where: short stacking energy: -28.449 Base-Backbone interact. energy: -0.113 local terms energy: -69.167070 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -391.190193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.190193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.190193 (E_RNA) where: Base-Base interactions energy: -271.443 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.456 local terms energy: -119.291183 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -386.935410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.935410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.935410 (E_RNA) where: Base-Base interactions energy: -266.299 where: short stacking energy: -121.774 Base-Backbone interact. energy: -0.794 local terms energy: -119.842437 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -36.753 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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -372.320518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.320518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.320518 (E_RNA) where: Base-Base interactions energy: -257.408 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.009 local terms energy: -114.903836 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -362.344561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.344561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.344561 (E_RNA) where: Base-Base interactions energy: -255.982 where: short stacking energy: -113.432 Base-Backbone interact. energy: -0.072 local terms energy: -106.289949 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -366.757716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.757716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.757716 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.043 local terms energy: -116.562093 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -329.979537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.979537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.979537 (E_RNA) where: Base-Base interactions energy: -223.121 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.007 local terms energy: -106.850815 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -289.071807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.071807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.071807 (E_RNA) where: Base-Base interactions energy: -184.990 where: short stacking energy: -84.195 Base-Backbone interact. energy: -0.595 local terms energy: -103.487425 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -25.189 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -264.488860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.488860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.488860 (E_RNA) where: Base-Base interactions energy: -185.553 where: short stacking energy: -71.920 Base-Backbone interact. energy: -0.685 local terms energy: -78.251230 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -13.389 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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -109.190301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.190301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.190301 (E_RNA) where: Base-Base interactions energy: -49.568 where: short stacking energy: -23.900 Base-Backbone interact. energy: -0.229 local terms energy: -59.392830 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: 8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -108.885096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.885096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.885096 (E_RNA) where: Base-Base interactions energy: -42.607 where: short stacking energy: -31.528 Base-Backbone interact. energy: 0.305 local terms energy: -66.583197 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -11.121 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: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -394.086913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.086913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.086913 (E_RNA) where: Base-Base interactions energy: -266.664 where: short stacking energy: -124.568 Base-Backbone interact. energy: -0.221 local terms energy: -127.201943 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -35.656 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: 452 Temperature: 0.950000 Total energy: -382.422535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.422535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.422535 (E_RNA) where: Base-Base interactions energy: -256.461 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.038 local terms energy: -125.922800 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -370.127257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.127257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.127257 (E_RNA) where: Base-Base interactions energy: -248.509 where: short stacking energy: -108.985 Base-Backbone interact. energy: -0.013 local terms energy: -121.605577 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -32.592 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -366.155429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.155429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.155429 (E_RNA) where: Base-Base interactions energy: -246.351 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.041 local terms energy: -119.763367 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -341.068502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.068502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.068502 (E_RNA) where: Base-Base interactions energy: -230.594 where: short stacking energy: -106.436 Base-Backbone interact. energy: 0.258 local terms energy: -110.732861 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -365.884280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.884280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.884280 (E_RNA) where: Base-Base interactions energy: -256.216 where: short stacking energy: -108.365 Base-Backbone interact. energy: -0.004 local terms energy: -109.664704 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -34.912 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -284.880279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.880279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.880279 (E_RNA) where: Base-Base interactions energy: -197.236 where: short stacking energy: -77.518 Base-Backbone interact. energy: -0.510 local terms energy: -87.133849 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -242.981853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.981853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.981853 (E_RNA) where: Base-Base interactions energy: -150.473 where: short stacking energy: -67.121 Base-Backbone interact. energy: -0.692 local terms energy: -91.816687 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -116.213002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.213002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.213002 (E_RNA) where: Base-Base interactions energy: -54.223 where: short stacking energy: -31.803 Base-Backbone interact. energy: -2.548 local terms energy: -59.441888 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -10.440 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -111.304731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.304731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.304731 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -25.749 Base-Backbone interact. energy: -1.187 local terms energy: -71.599395 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: 3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -401.433672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.433672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.433672 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.496 local terms energy: -130.997029 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -386.229186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.229186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.229186 (E_RNA) where: Base-Base interactions energy: -259.357 where: short stacking energy: -119.283 Base-Backbone interact. energy: 1.018 local terms energy: -127.890021 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -36.092 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: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -378.757642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.757642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.757642 (E_RNA) where: Base-Base interactions energy: -256.163 where: short stacking energy: -116.694 Base-Backbone interact. energy: -1.862 local terms energy: -120.733256 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -367.456327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.456327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.456327 (E_RNA) where: Base-Base interactions energy: -248.830 where: short stacking energy: -99.671 Base-Backbone interact. energy: -0.003 local terms energy: -118.623261 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -32.122 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -330.240209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.240209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.240209 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -95.616 Base-Backbone interact. energy: -0.007 local terms energy: -107.221362 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -29.602 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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -292.269084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.269084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.269084 (E_RNA) where: Base-Base interactions energy: -192.227 where: short stacking energy: -82.644 Base-Backbone interact. energy: 0.275 local terms energy: -100.316453 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -350.196204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.196204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.196204 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.258 local terms energy: -119.874267 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -245.662676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.662676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.662676 (E_RNA) where: Base-Base interactions energy: -163.300 where: short stacking energy: -67.272 Base-Backbone interact. energy: -1.161 local terms energy: -81.200973 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -11.440 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -107.373474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.373474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.373474 (E_RNA) where: Base-Base interactions energy: -53.808 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.369 local terms energy: -53.197087 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: 1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -107.428497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.428497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.428497 (E_RNA) where: Base-Base interactions energy: -39.616 where: short stacking energy: -36.066 Base-Backbone interact. energy: 0.047 local terms energy: -67.859691 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -389.492786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.492786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.492786 (E_RNA) where: Base-Base interactions energy: -270.259 where: short stacking energy: -121.980 Base-Backbone interact. energy: 0.058 local terms energy: -119.291817 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -389.545281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.545281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.545281 (E_RNA) where: Base-Base interactions energy: -260.972 where: short stacking energy: -124.004 Base-Backbone interact. energy: -0.457 local terms energy: -128.116539 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -39.381 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: 454 Temperature: 1.000000 Total energy: -387.314352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.314352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.314352 (E_RNA) where: Base-Base interactions energy: -258.165 where: short stacking energy: -112.355 Base-Backbone interact. energy: -0.002 local terms energy: -129.146926 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -374.360801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.360801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.360801 (E_RNA) where: Base-Base interactions energy: -259.443 where: short stacking energy: -105.737 Base-Backbone interact. energy: -0.373 local terms energy: -114.544662 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -344.675032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.675032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.675032 (E_RNA) where: Base-Base interactions energy: -230.750 where: short stacking energy: -104.262 Base-Backbone interact. energy: 0.516 local terms energy: -114.441157 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -30.484 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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -311.173749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.173749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.173749 (E_RNA) where: Base-Base interactions energy: -203.233 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.821 local terms energy: -107.119329 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -24.911 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -341.523844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.523844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.523844 (E_RNA) where: Base-Base interactions energy: -226.804 where: short stacking energy: -99.273 Base-Backbone interact. energy: 0.097 local terms energy: -114.816767 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -35.123 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -215.200181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.200181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.200181 (E_RNA) where: Base-Base interactions energy: -129.759 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.502 local terms energy: -84.939286 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -17.041 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: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -109.972154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.972154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.972154 (E_RNA) where: Base-Base interactions energy: -48.360 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.217 local terms energy: -61.395205 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: 0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -103.752623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.752623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.752623 (E_RNA) where: Base-Base interactions energy: -30.322 where: short stacking energy: -26.183 Base-Backbone interact. energy: -0.301 local terms energy: -73.129521 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -15.945 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -395.306220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.306220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.306220 (E_RNA) where: Base-Base interactions energy: -267.981 where: short stacking energy: -122.158 Base-Backbone interact. energy: -0.120 local terms energy: -127.205037 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -388.771922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771922 (E_RNA) where: Base-Base interactions energy: -260.440 where: short stacking energy: -115.911 Base-Backbone interact. energy: 0.000 local terms energy: -128.331611 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -381.685893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.685893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.685893 (E_RNA) where: Base-Base interactions energy: -255.355 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.001 local terms energy: -126.329212 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -368.805881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.805881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.805881 (E_RNA) where: Base-Base interactions energy: -246.847 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.366 local terms energy: -121.592802 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -332.098466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.098466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.098466 (E_RNA) where: Base-Base interactions energy: -225.517 where: short stacking energy: -92.895 Base-Backbone interact. energy: -0.405 local terms energy: -106.175792 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -355.395860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.395860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.395860 (E_RNA) where: Base-Base interactions energy: -235.339 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.018 local terms energy: -120.039116 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -34.131 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: 455 Temperature: 1.200000 Total energy: -286.227916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.227916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.227916 (E_RNA) where: Base-Base interactions energy: -199.144 where: short stacking energy: -83.940 Base-Backbone interact. energy: -0.468 local terms energy: -86.616120 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -21.880 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -233.073923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.073923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.073923 (E_RNA) where: Base-Base interactions energy: -140.055 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.091 local terms energy: -92.927603 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -123.085676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.085676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.085676 (E_RNA) where: Base-Base interactions energy: -45.957 where: short stacking energy: -39.964 Base-Backbone interact. energy: 0.726 local terms energy: -77.854895 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -119.309682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.309682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.309682 (E_RNA) where: Base-Base interactions energy: -56.009 where: short stacking energy: -43.420 Base-Backbone interact. energy: -0.105 local terms energy: -63.195387 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -8.176 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: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -394.244265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.244265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.244265 (E_RNA) where: Base-Base interactions energy: -268.280 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.185 local terms energy: -125.779276 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -35.791 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: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -380.502103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.502103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.502103 (E_RNA) where: Base-Base interactions energy: -251.981 where: short stacking energy: -112.791 Base-Backbone interact. energy: -0.008 local terms energy: -128.513305 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -37.570 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -386.435559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.435559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.435559 (E_RNA) where: Base-Base interactions energy: -262.460 where: short stacking energy: -120.171 Base-Backbone interact. energy: -0.260 local terms energy: -123.715816 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -35.878 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: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -367.437418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.437418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.437418 (E_RNA) where: Base-Base interactions energy: -246.261 where: short stacking energy: -120.122 Base-Backbone interact. energy: -0.788 local terms energy: -120.388619 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -364.531892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.531892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.531892 (E_RNA) where: Base-Base interactions energy: -247.718 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.181 local terms energy: -116.631965 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -327.980714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.980714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.980714 (E_RNA) where: Base-Base interactions energy: -215.288 where: short stacking energy: -94.951 Base-Backbone interact. energy: 0.804 local terms energy: -113.495959 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -287.390333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.390333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.390333 (E_RNA) where: Base-Base interactions energy: -188.358 where: short stacking energy: -87.164 Base-Backbone interact. energy: -0.102 local terms energy: -98.930219 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -21.048 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -205.059931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.059931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.059931 (E_RNA) where: Base-Base interactions energy: -125.706 where: short stacking energy: -65.661 Base-Backbone interact. energy: -0.279 local terms energy: -79.074585 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -119.088798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.088798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.088798 (E_RNA) where: Base-Base interactions energy: -45.604 where: short stacking energy: -40.018 Base-Backbone interact. energy: 0.109 local terms energy: -73.593566 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -103.273235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.273235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273235 (E_RNA) where: Base-Base interactions energy: -31.910 where: short stacking energy: -25.072 Base-Backbone interact. energy: -0.173 local terms energy: -71.189483 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -399.090180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.090180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.090180 (E_RNA) where: Base-Base interactions energy: -274.696 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.002 local terms energy: -124.392569 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -380.869471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.869471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.869471 (E_RNA) where: Base-Base interactions energy: -257.978 where: short stacking energy: -115.289 Base-Backbone interact. energy: -0.002 local terms energy: -122.889853 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -381.638151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.638151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.638151 (E_RNA) where: Base-Base interactions energy: -254.372 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.045 local terms energy: -127.221946 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -377.183224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.183224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.183224 (E_RNA) where: Base-Base interactions energy: -266.440 where: short stacking energy: -112.824 Base-Backbone interact. energy: -0.011 local terms energy: -110.731538 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -355.609786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.609786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.609786 (E_RNA) where: Base-Base interactions energy: -249.361 where: short stacking energy: -109.426 Base-Backbone interact. energy: 1.408 local terms energy: -107.656119 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -30.458 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -333.442041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.442041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.442041 (E_RNA) where: Base-Base interactions energy: -231.333 where: short stacking energy: -87.760 Base-Backbone interact. energy: -0.424 local terms energy: -101.685370 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -26.531 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -277.614138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.614138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.614138 (E_RNA) where: Base-Base interactions energy: -187.163 where: short stacking energy: -79.538 Base-Backbone interact. energy: -0.750 local terms energy: -89.701386 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -13.045 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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -237.605796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.605796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.605796 (E_RNA) where: Base-Base interactions energy: -143.932 where: short stacking energy: -63.177 Base-Backbone interact. energy: -1.217 local terms energy: -92.457298 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -112.307836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.307836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.307836 (E_RNA) where: Base-Base interactions energy: -44.345 where: short stacking energy: -43.359 Base-Backbone interact. energy: -0.200 local terms energy: -67.762856 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -106.863927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.863927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.863927 (E_RNA) where: Base-Base interactions energy: -37.922 where: short stacking energy: -30.521 Base-Backbone interact. energy: -0.334 local terms energy: -68.607892 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -386.475807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.475807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.475807 (E_RNA) where: Base-Base interactions energy: -265.070 where: short stacking energy: -110.489 Base-Backbone interact. energy: -0.210 local terms energy: -121.195889 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -389.661070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.661070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.661070 (E_RNA) where: Base-Base interactions energy: -261.609 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.030 local terms energy: -128.022698 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -378.063827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.063827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.063827 (E_RNA) where: Base-Base interactions energy: -259.424 where: short stacking energy: -111.585 Base-Backbone interact. energy: -0.049 local terms energy: -118.590959 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -372.650922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.650922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.650922 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.301 local terms energy: -118.913016 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -360.270151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.270151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.270151 (E_RNA) where: Base-Base interactions energy: -243.647 where: short stacking energy: -100.573 Base-Backbone interact. energy: -0.054 local terms energy: -116.569833 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -32.005 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -319.460136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.460136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.460136 (E_RNA) where: Base-Base interactions energy: -222.973 where: short stacking energy: -75.532 Base-Backbone interact. energy: 0.059 local terms energy: -96.546191 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -303.269284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.269284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.269284 (E_RNA) where: Base-Base interactions energy: -205.018 where: short stacking energy: -92.191 Base-Backbone interact. energy: -0.782 local terms energy: -97.469672 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -241.704819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.704819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.704819 (E_RNA) where: Base-Base interactions energy: -152.837 where: short stacking energy: -68.797 Base-Backbone interact. energy: -0.224 local terms energy: -88.643750 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -13.588 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: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -104.121354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.121354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.121354 (E_RNA) where: Base-Base interactions energy: -37.512 where: short stacking energy: -32.084 Base-Backbone interact. energy: -0.148 local terms energy: -66.460661 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -106.145643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.145643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.145643 (E_RNA) where: Base-Base interactions energy: -38.632 where: short stacking energy: -23.001 Base-Backbone interact. energy: 0.282 local terms energy: -67.796477 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: 3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -392.977306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.977306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.977306 (E_RNA) where: Base-Base interactions energy: -264.211 where: short stacking energy: -122.539 Base-Backbone interact. energy: -0.010 local terms energy: -128.756664 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -38.014 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -384.243038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.243038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.243038 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -109.068 Base-Backbone interact. energy: -0.105 local terms energy: -123.622888 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -31.867 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: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -384.405816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.405816 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -117.740 Base-Backbone interact. energy: -0.001 local terms energy: -117.763143 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -356.744978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.744978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.744978 (E_RNA) where: Base-Base interactions energy: -250.305 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.644 local terms energy: -105.796259 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -367.041026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.041026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.041026 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -119.013 Base-Backbone interact. energy: -0.305 local terms energy: -115.560202 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -326.493004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.493004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.493004 (E_RNA) where: Base-Base interactions energy: -225.913 where: short stacking energy: -94.979 Base-Backbone interact. energy: -0.060 local terms energy: -100.520238 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -23.942 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: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -280.285332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.285332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.285332 (E_RNA) where: Base-Base interactions energy: -195.526 where: short stacking energy: -77.622 Base-Backbone interact. energy: -0.129 local terms energy: -84.631081 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -17.872 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: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -247.340051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.340051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.340051 (E_RNA) where: Base-Base interactions energy: -154.256 where: short stacking energy: -67.838 Base-Backbone interact. energy: 0.044 local terms energy: -93.127890 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -22.356 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -124.783015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.783015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.783015 (E_RNA) where: Base-Base interactions energy: -49.816 where: short stacking energy: -41.881 Base-Backbone interact. energy: -0.403 local terms energy: -74.563894 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -115.379715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.379715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.379715 (E_RNA) where: Base-Base interactions energy: -40.118 where: short stacking energy: -31.900 Base-Backbone interact. energy: -0.351 local terms energy: -74.911043 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -398.169316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.169316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.169316 (E_RNA) where: Base-Base interactions energy: -266.844 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.017 local terms energy: -131.308242 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -39.188 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -385.379493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.379493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.379493 (E_RNA) where: Base-Base interactions energy: -257.852 where: short stacking energy: -114.385 Base-Backbone interact. energy: 0.320 local terms energy: -127.847281 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -364.339176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.339176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.339176 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -112.521 Base-Backbone interact. energy: 0.113 local terms energy: -112.254622 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -377.568020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.568020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.568020 (E_RNA) where: Base-Base interactions energy: -260.078 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.387 local terms energy: -117.103320 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -37.377 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: 460 Temperature: 1.100000 Total energy: -361.569258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.569258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.569258 (E_RNA) where: Base-Base interactions energy: -245.204 where: short stacking energy: -102.422 Base-Backbone interact. energy: -0.923 local terms energy: -115.442703 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -330.036421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.036421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.036421 (E_RNA) where: Base-Base interactions energy: -223.613 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.009 local terms energy: -106.413843 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -284.106414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.106414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.106414 (E_RNA) where: Base-Base interactions energy: -187.400 where: short stacking energy: -84.706 Base-Backbone interact. energy: -0.214 local terms energy: -96.492958 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -195.638290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.638290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.638290 (E_RNA) where: Base-Base interactions energy: -120.672 where: short stacking energy: -66.950 Base-Backbone interact. energy: -0.105 local terms energy: -74.861128 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -119.576447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.576447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.576447 (E_RNA) where: Base-Base interactions energy: -46.804 where: short stacking energy: -31.991 Base-Backbone interact. energy: 1.784 local terms energy: -74.556787 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -103.554492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.554492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.554492 (E_RNA) where: Base-Base interactions energy: -29.962 where: short stacking energy: -27.729 Base-Backbone interact. energy: -0.155 local terms energy: -73.437436 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -2.335 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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -400.580253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.580253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.580253 (E_RNA) where: Base-Base interactions energy: -274.329 where: short stacking energy: -126.169 Base-Backbone interact. energy: -0.314 local terms energy: -125.937284 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -386.993578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.993578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.993578 (E_RNA) where: Base-Base interactions energy: -268.595 where: short stacking energy: -120.022 Base-Backbone interact. energy: -0.044 local terms energy: -118.355218 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -369.794155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.794155 (E_RNA) where: Base-Base interactions energy: -247.548 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.941 local terms energy: -121.304403 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -362.108561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.108561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.108561 (E_RNA) where: Base-Base interactions energy: -246.087 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.027 local terms energy: -115.994872 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -31.816 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: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -365.022773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.022773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.022773 (E_RNA) where: Base-Base interactions energy: -244.864 where: short stacking energy: -112.665 Base-Backbone interact. energy: -0.317 local terms energy: -119.841452 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -333.121173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.121173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.121173 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.028 local terms energy: -108.808812 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -294.338972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.338972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.338972 (E_RNA) where: Base-Base interactions energy: -187.097 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.871 local terms energy: -106.370458 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -129.741803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.741803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.741803 (E_RNA) where: Base-Base interactions energy: -47.169 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.052 local terms energy: -82.520319 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -155.426872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.426872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.426872 (E_RNA) where: Base-Base interactions energy: -79.135 where: short stacking energy: -40.109 Base-Backbone interact. energy: 1.798 local terms energy: -78.089717 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -4.844 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -105.817676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.817676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.817676 (E_RNA) where: Base-Base interactions energy: -41.384 where: short stacking energy: -30.324 Base-Backbone interact. energy: -0.788 local terms energy: -63.645815 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: 3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -398.216662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.216662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.216662 (E_RNA) where: Base-Base interactions energy: -263.886 where: short stacking energy: -115.319 Base-Backbone interact. energy: -0.668 local terms energy: -133.663265 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -38.321 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -396.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.581250 (E_RNA) where: Base-Base interactions energy: -267.693 where: short stacking energy: -126.528 Base-Backbone interact. energy: -0.660 local terms energy: -128.228014 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -387.908711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.908711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.908711 (E_RNA) where: Base-Base interactions energy: -261.065 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.007 local terms energy: -126.837195 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -380.444866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.444866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.444866 (E_RNA) where: Base-Base interactions energy: -257.993 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.575 local terms energy: -121.876441 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -357.714715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.714715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.714715 (E_RNA) where: Base-Base interactions energy: -245.536 where: short stacking energy: -109.686 Base-Backbone interact. energy: -0.252 local terms energy: -111.927335 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -324.149385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.149385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.149385 (E_RNA) where: Base-Base interactions energy: -224.695 where: short stacking energy: -92.150 Base-Backbone interact. energy: -0.527 local terms energy: -98.927050 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -271.040333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.040333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.040333 (E_RNA) where: Base-Base interactions energy: -183.551 where: short stacking energy: -80.269 Base-Backbone interact. energy: -1.509 local terms energy: -85.979813 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -120.522489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.522489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.522489 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -36.692 Base-Backbone interact. energy: -0.039 local terms energy: -76.555270 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -123.099816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.099816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.099816 (E_RNA) where: Base-Base interactions energy: -42.453 where: short stacking energy: -39.554 Base-Backbone interact. energy: -0.375 local terms energy: -80.270973 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -110.104997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.104997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.104997 (E_RNA) where: Base-Base interactions energy: -40.990 where: short stacking energy: -40.657 Base-Backbone interact. energy: 1.026 local terms energy: -70.141279 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -385.573208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.573208 (E_RNA) where: Base-Base interactions energy: -251.595 where: short stacking energy: -115.053 Base-Backbone interact. energy: -2.191 local terms energy: -131.786819 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -35.194 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -379.174818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.174818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.174818 (E_RNA) where: Base-Base interactions energy: -263.138 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.484 local terms energy: -115.553452 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -35.938 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -373.303081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.303081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.303081 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -114.233 Base-Backbone interact. energy: -0.055 local terms energy: -112.022980 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -381.778259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.778259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.778259 (E_RNA) where: Base-Base interactions energy: -257.396 where: short stacking energy: -117.090 Base-Backbone interact. energy: -1.125 local terms energy: -123.257487 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -361.350124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.350124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.350124 (E_RNA) where: Base-Base interactions energy: -252.220 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.095 local terms energy: -109.034910 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -313.060786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.060786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.060786 (E_RNA) where: Base-Base interactions energy: -206.118 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.238 local terms energy: -106.704381 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -320.124617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.124617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.124617 (E_RNA) where: Base-Base interactions energy: -236.427 where: short stacking energy: -95.657 Base-Backbone interact. energy: -0.666 local terms energy: -83.032122 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -28.299 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -118.846867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.846867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.846867 (E_RNA) where: Base-Base interactions energy: -48.689 where: short stacking energy: -37.030 Base-Backbone interact. energy: -0.271 local terms energy: -69.886018 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -108.631248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.631248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.631248 (E_RNA) where: Base-Base interactions energy: -36.941 where: short stacking energy: -36.373 Base-Backbone interact. energy: 1.306 local terms energy: -72.995839 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -115.810821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.810821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.810821 (E_RNA) where: Base-Base interactions energy: -49.247 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.461 local terms energy: -66.103087 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -10.262 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -385.631561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.631561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.631561 (E_RNA) where: Base-Base interactions energy: -260.687 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.008 local terms energy: -124.937432 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -382.366203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.366203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.366203 (E_RNA) where: Base-Base interactions energy: -254.540 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.284 local terms energy: -127.542267 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -369.493389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.493389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.493389 (E_RNA) where: Base-Base interactions energy: -257.822 where: short stacking energy: -114.685 Base-Backbone interact. energy: -0.003 local terms energy: -111.668615 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -370.619975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.619975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.619975 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -121.078 Base-Backbone interact. energy: -0.108 local terms energy: -118.098743 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -313.423951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.423951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.423951 (E_RNA) where: Base-Base interactions energy: -206.215 where: short stacking energy: -87.948 Base-Backbone interact. energy: -0.006 local terms energy: -107.202689 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -346.408813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.408813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.408813 (E_RNA) where: Base-Base interactions energy: -225.485 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.070 local terms energy: -120.853142 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -274.499733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.499733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.499733 (E_RNA) where: Base-Base interactions energy: -186.451 where: short stacking energy: -73.295 Base-Backbone interact. energy: -0.161 local terms energy: -87.887140 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -10.408 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -124.158734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.158734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.158734 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -40.898 Base-Backbone interact. energy: -0.426 local terms energy: -74.850599 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -7.246 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -128.444757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.444757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.444757 (E_RNA) where: Base-Base interactions energy: -55.941 where: short stacking energy: -46.435 Base-Backbone interact. energy: -0.284 local terms energy: -72.219641 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -100.701270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.701270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.701270 (E_RNA) where: Base-Base interactions energy: -29.443 where: short stacking energy: -27.879 Base-Backbone interact. energy: -0.670 local terms energy: -70.588043 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: 3.603 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -386.946467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.946467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.946467 (E_RNA) where: Base-Base interactions energy: -253.781 where: short stacking energy: -112.067 Base-Backbone interact. energy: -0.793 local terms energy: -132.372833 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -380.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.520571 (E_RNA) where: Base-Base interactions energy: -252.697 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.037 local terms energy: -127.786742 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -35.770 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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -376.605602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.605602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.605602 (E_RNA) where: Base-Base interactions energy: -255.798 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.297 local terms energy: -120.511221 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -368.654261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.654261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.654261 (E_RNA) where: Base-Base interactions energy: -254.820 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.385 local terms energy: -113.448418 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -294.082884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.082884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.082884 (E_RNA) where: Base-Base interactions energy: -197.991 where: short stacking energy: -80.823 Base-Backbone interact. energy: 0.467 local terms energy: -96.559118 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -19.332 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: 465 Temperature: 1.150000 Total energy: -261.612792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.612792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.612792 (E_RNA) where: Base-Base interactions energy: -168.676 where: short stacking energy: -74.445 Base-Backbone interact. energy: -0.296 local terms energy: -92.641108 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -20.639 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: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -337.380565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.380565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.380565 (E_RNA) where: Base-Base interactions energy: -221.795 where: short stacking energy: -92.856 Base-Backbone interact. energy: -0.016 local terms energy: -115.569729 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -115.610881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.610881 (E_RNA) where: Base-Base interactions energy: -51.934 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.089 local terms energy: -63.587685 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -113.965706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.965706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.965706 (E_RNA) where: Base-Base interactions energy: -39.306 where: short stacking energy: -38.914 Base-Backbone interact. energy: -0.179 local terms energy: -74.481504 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -14.892 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -104.317844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317844 (E_RNA) where: Base-Base interactions energy: -21.340 where: short stacking energy: -19.934 Base-Backbone interact. energy: -0.195 local terms energy: -82.782913 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -395.134059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.134059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.134059 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.647 local terms energy: -128.606159 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -385.983058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.983058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.983058 (E_RNA) where: Base-Base interactions energy: -257.070 where: short stacking energy: -116.931 Base-Backbone interact. energy: -0.091 local terms energy: -128.821804 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -384.992271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.992271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.992271 (E_RNA) where: Base-Base interactions energy: -258.417 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.036 local terms energy: -126.539470 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -370.444069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.444069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.444069 (E_RNA) where: Base-Base interactions energy: -255.055 where: short stacking energy: -117.482 Base-Backbone interact. energy: -0.028 local terms energy: -115.361055 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -300.743961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.743961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.743961 (E_RNA) where: Base-Base interactions energy: -196.616 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.271 local terms energy: -103.856312 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -308.300813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.300813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.300813 (E_RNA) where: Base-Base interactions energy: -217.526 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.109 local terms energy: -90.665125 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -22.636 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: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -343.374037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.374037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.374037 (E_RNA) where: Base-Base interactions energy: -232.383 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.019 local terms energy: -110.971815 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -120.598988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.598988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.598988 (E_RNA) where: Base-Base interactions energy: -40.398 where: short stacking energy: -34.039 Base-Backbone interact. energy: -0.362 local terms energy: -79.838887 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -9.051 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: 466 Temperature: 1.300000 Total energy: -125.298205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.298205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.298205 (E_RNA) where: Base-Base interactions energy: -53.369 where: short stacking energy: -30.758 Base-Backbone interact. energy: -0.108 local terms energy: -71.821044 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -106.792118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.792118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.792118 (E_RNA) where: Base-Base interactions energy: -41.583 where: short stacking energy: -33.648 Base-Backbone interact. energy: 0.149 local terms energy: -65.358567 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: 9.479 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: 467 Temperature: 0.900000 Total energy: -389.107760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.107760 (E_RNA) where: Base-Base interactions energy: -263.354 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.064 local terms energy: -125.689948 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -383.298564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.298564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.298564 (E_RNA) where: Base-Base interactions energy: -253.565 where: short stacking energy: -113.993 Base-Backbone interact. energy: -0.655 local terms energy: -129.079118 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -372.183630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.183630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.183630 (E_RNA) where: Base-Base interactions energy: -260.245 where: short stacking energy: -113.702 Base-Backbone interact. energy: -0.342 local terms energy: -111.596155 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -367.798144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.798144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.798144 (E_RNA) where: Base-Base interactions energy: -251.190 where: short stacking energy: -110.984 Base-Backbone interact. energy: -0.028 local terms energy: -116.579759 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.846 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: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -307.728759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.728759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.728759 (E_RNA) where: Base-Base interactions energy: -207.101 where: short stacking energy: -85.014 Base-Backbone interact. energy: -0.218 local terms energy: -100.409637 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -357.239753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.239753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.239753 (E_RNA) where: Base-Base interactions energy: -245.316 where: short stacking energy: -111.621 Base-Backbone interact. energy: 0.339 local terms energy: -112.262598 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -314.805881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.805881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.805881 (E_RNA) where: Base-Base interactions energy: -224.479 where: short stacking energy: -84.561 Base-Backbone interact. energy: -0.214 local terms energy: -90.112395 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -141.560910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.560910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.560910 (E_RNA) where: Base-Base interactions energy: -70.072 where: short stacking energy: -36.519 Base-Backbone interact. energy: 1.026 local terms energy: -72.515501 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -13.266 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: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -139.971523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.971523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.971523 (E_RNA) where: Base-Base interactions energy: -60.574 where: short stacking energy: -40.418 Base-Backbone interact. energy: -0.201 local terms energy: -79.196711 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -4.245 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: 467 Temperature: 1.350000 Total energy: -101.678273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.678273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.678273 (E_RNA) where: Base-Base interactions energy: -38.477 where: short stacking energy: -34.190 Base-Backbone interact. energy: -0.181 local terms energy: -63.019708 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -391.640920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.640920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.640920 (E_RNA) where: Base-Base interactions energy: -266.493 where: short stacking energy: -117.062 Base-Backbone interact. energy: 0.131 local terms energy: -125.279011 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -36.291 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: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -381.889685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.889685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.889685 (E_RNA) where: Base-Base interactions energy: -257.016 where: short stacking energy: -113.647 Base-Backbone interact. energy: 0.056 local terms energy: -124.929904 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -364.048061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.048061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.048061 (E_RNA) where: Base-Base interactions energy: -254.617 where: short stacking energy: -111.098 Base-Backbone interact. energy: -0.618 local terms energy: -108.812825 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -358.071526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.071526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.071526 (E_RNA) where: Base-Base interactions energy: -246.049 where: short stacking energy: -110.335 Base-Backbone interact. energy: -0.278 local terms energy: -111.744817 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -29.624 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -369.958150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.958150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.958150 (E_RNA) where: Base-Base interactions energy: -248.977 where: short stacking energy: -117.721 Base-Backbone interact. energy: -0.008 local terms energy: -120.972817 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -317.212332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.212332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.212332 (E_RNA) where: Base-Base interactions energy: -211.070 where: short stacking energy: -97.979 Base-Backbone interact. energy: -0.771 local terms energy: -105.370882 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -30.049 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -287.866759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.866759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.866759 (E_RNA) where: Base-Base interactions energy: -189.471 where: short stacking energy: -77.594 Base-Backbone interact. energy: 0.939 local terms energy: -99.334173 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -154.342426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.342426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.342426 (E_RNA) where: Base-Base interactions energy: -65.081 where: short stacking energy: -56.713 Base-Backbone interact. energy: -0.338 local terms energy: -88.924269 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -15.006 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: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -109.956044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.956044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.956044 (E_RNA) where: Base-Base interactions energy: -41.093 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.052 local terms energy: -68.811324 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: 4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -103.879525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.879525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.879525 (E_RNA) where: Base-Base interactions energy: -39.913 where: short stacking energy: -32.955 Base-Backbone interact. energy: -0.540 local terms energy: -63.426425 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -9.066 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: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -388.903153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.903153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.903153 (E_RNA) where: Base-Base interactions energy: -259.978 where: short stacking energy: -118.418 Base-Backbone interact. energy: -0.122 local terms energy: -128.803018 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -385.318182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.318182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.318182 (E_RNA) where: Base-Base interactions energy: -257.679 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.054 local terms energy: -127.584671 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -372.823811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.823811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.823811 (E_RNA) where: Base-Base interactions energy: -247.640 where: short stacking energy: -118.533 Base-Backbone interact. energy: -0.001 local terms energy: -125.182958 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -367.344204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.344204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.344204 (E_RNA) where: Base-Base interactions energy: -253.909 where: short stacking energy: -114.491 Base-Backbone interact. energy: -0.003 local terms energy: -113.431667 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -364.539433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.539433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.539433 (E_RNA) where: Base-Base interactions energy: -247.823 where: short stacking energy: -108.212 Base-Backbone interact. energy: 0.638 local terms energy: -117.354508 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -294.348120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.348120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.348120 (E_RNA) where: Base-Base interactions energy: -194.515 where: short stacking energy: -89.451 Base-Backbone interact. energy: -0.238 local terms energy: -99.595203 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -21.405 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: 469 Temperature: 1.200000 Total energy: -290.124168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.124168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.124168 (E_RNA) where: Base-Base interactions energy: -189.476 where: short stacking energy: -77.279 Base-Backbone interact. energy: -0.661 local terms energy: -99.987338 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -130.551138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.551138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.551138 (E_RNA) where: Base-Base interactions energy: -57.370 where: short stacking energy: -44.823 Base-Backbone interact. energy: 1.646 local terms energy: -74.827246 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -113.798475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.798475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.798475 (E_RNA) where: Base-Base interactions energy: -40.196 where: short stacking energy: -37.990 Base-Backbone interact. energy: -1.546 local terms energy: -72.056971 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: 0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -118.959357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.959357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.959357 (E_RNA) where: Base-Base interactions energy: -51.627 where: short stacking energy: -36.123 Base-Backbone interact. energy: -0.871 local terms energy: -66.460806 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -5.539 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: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -395.774290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.774290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.774290 (E_RNA) where: Base-Base interactions energy: -271.712 where: short stacking energy: -127.364 Base-Backbone interact. energy: -1.770 local terms energy: -122.292119 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -37.210 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -382.964272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.964272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.964272 (E_RNA) where: Base-Base interactions energy: -263.326 where: short stacking energy: -119.676 Base-Backbone interact. energy: 0.482 local terms energy: -120.120860 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -35.079 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -371.601915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.601915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.601915 (E_RNA) where: Base-Base interactions energy: -255.411 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.019 local terms energy: -116.171927 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -365.951653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.951653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.951653 (E_RNA) where: Base-Base interactions energy: -249.675 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.004 local terms energy: -116.272813 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -313.005737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.005737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.005737 (E_RNA) where: Base-Base interactions energy: -212.353 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.335 local terms energy: -100.317911 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -19.160 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: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -362.251150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.251150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.251150 (E_RNA) where: Base-Base interactions energy: -245.414 where: short stacking energy: -112.003 Base-Backbone interact. energy: -0.377 local terms energy: -116.460634 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -279.862578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.862578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.862578 (E_RNA) where: Base-Base interactions energy: -187.515 where: short stacking energy: -83.187 Base-Backbone interact. energy: -0.222 local terms energy: -92.126141 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -22.871 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: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -122.690794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.690794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.690794 (E_RNA) where: Base-Base interactions energy: -56.346 where: short stacking energy: -25.220 Base-Backbone interact. energy: -0.732 local terms energy: -65.612068 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: 3.568 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: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -112.924924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.924924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.924924 (E_RNA) where: Base-Base interactions energy: -41.921 where: short stacking energy: -41.195 Base-Backbone interact. energy: -0.072 local terms energy: -70.932221 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -7.342 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: 470 Temperature: 1.350000 Total energy: -95.794063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.794063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.794063 (E_RNA) where: Base-Base interactions energy: -21.982 where: short stacking energy: -22.716 Base-Backbone interact. energy: -0.336 local terms energy: -73.475772 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: 0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -386.954680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.954680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.954680 (E_RNA) where: Base-Base interactions energy: -259.546 where: short stacking energy: -111.377 Base-Backbone interact. energy: -0.306 local terms energy: -127.102038 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -383.608364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.608364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.608364 (E_RNA) where: Base-Base interactions energy: -259.407 where: short stacking energy: -120.667 Base-Backbone interact. energy: -0.035 local terms energy: -124.166698 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -376.860964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.860964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.860964 (E_RNA) where: Base-Base interactions energy: -255.034 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.640 local terms energy: -121.187001 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -373.063292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.063292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.063292 (E_RNA) where: Base-Base interactions energy: -254.498 where: short stacking energy: -107.428 Base-Backbone interact. energy: 0.325 local terms energy: -118.889786 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -35.257 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -299.777554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.777554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.777554 (E_RNA) where: Base-Base interactions energy: -193.134 where: short stacking energy: -79.467 Base-Backbone interact. energy: -0.641 local terms energy: -106.002897 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -345.612454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.612454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.612454 (E_RNA) where: Base-Base interactions energy: -238.815 where: short stacking energy: -107.247 Base-Backbone interact. energy: -0.002 local terms energy: -106.795682 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -296.996989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.996989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.996989 (E_RNA) where: Base-Base interactions energy: -192.171 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.215 local terms energy: -104.610540 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -118.779760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.779760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.779760 (E_RNA) where: Base-Base interactions energy: -49.161 where: short stacking energy: -33.358 Base-Backbone interact. energy: -0.491 local terms energy: -69.127157 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -111.154727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.154727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.154727 (E_RNA) where: Base-Base interactions energy: -46.175 where: short stacking energy: -42.470 Base-Backbone interact. energy: -0.025 local terms energy: -64.955111 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -2.567 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -102.667414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.667414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.667414 (E_RNA) where: Base-Base interactions energy: -33.766 where: short stacking energy: -33.478 Base-Backbone interact. energy: -0.203 local terms energy: -68.698694 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -401.049124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.049124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.049124 (E_RNA) where: Base-Base interactions energy: -269.501 where: short stacking energy: -124.468 Base-Backbone interact. energy: -1.328 local terms energy: -130.219813 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -398.888299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.888299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.888299 (E_RNA) where: Base-Base interactions energy: -272.655 where: short stacking energy: -125.851 Base-Backbone interact. energy: -0.001 local terms energy: -126.231685 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -386.560664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.560664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.560664 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -117.700 Base-Backbone interact. energy: -0.003 local terms energy: -121.368756 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -365.072724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.072724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.072724 (E_RNA) where: Base-Base interactions energy: -238.972 where: short stacking energy: -102.299 Base-Backbone interact. energy: 0.581 local terms energy: -126.681734 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -354.969411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.969411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.969411 (E_RNA) where: Base-Base interactions energy: -238.431 where: short stacking energy: -108.169 Base-Backbone interact. energy: 0.228 local terms energy: -116.766461 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -33.829 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: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -300.864183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.864183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.864183 (E_RNA) where: Base-Base interactions energy: -194.154 where: short stacking energy: -76.373 Base-Backbone interact. energy: -0.103 local terms energy: -106.607904 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -292.109735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.109735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.109735 (E_RNA) where: Base-Base interactions energy: -193.749 where: short stacking energy: -89.799 Base-Backbone interact. energy: -0.122 local terms energy: -98.238626 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -115.081931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.081931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.081931 (E_RNA) where: Base-Base interactions energy: -38.583 where: short stacking energy: -35.304 Base-Backbone interact. energy: -0.331 local terms energy: -76.167280 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -115.207310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.207310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.207310 (E_RNA) where: Base-Base interactions energy: -44.917 where: short stacking energy: -35.923 Base-Backbone interact. energy: 0.749 local terms energy: -71.039301 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -103.155058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.155058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.155058 (E_RNA) where: Base-Base interactions energy: -37.717 where: short stacking energy: -33.995 Base-Backbone interact. energy: -0.526 local terms energy: -64.912321 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -2.061 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: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -389.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.398564 (E_RNA) where: Base-Base interactions energy: -262.496 where: short stacking energy: -113.021 Base-Backbone interact. energy: -0.336 local terms energy: -126.567262 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -378.053547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.053547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.053547 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -117.303 Base-Backbone interact. energy: -0.131 local terms energy: -110.030031 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -380.046108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.046108 (E_RNA) where: Base-Base interactions energy: -254.002 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.595 local terms energy: -125.448584 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -39.410 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -377.951709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.951709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.951709 (E_RNA) where: Base-Base interactions energy: -256.728 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.924 local terms energy: -120.299769 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -33.362 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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -354.198193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.198193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.198193 (E_RNA) where: Base-Base interactions energy: -234.985 where: short stacking energy: -104.845 Base-Backbone interact. energy: -0.077 local terms energy: -119.135827 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -313.734543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.734543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.734543 (E_RNA) where: Base-Base interactions energy: -222.707 where: short stacking energy: -89.375 Base-Backbone interact. energy: 0.053 local terms energy: -91.080619 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -27.105 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: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -295.770998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.770998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.770998 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.518 local terms energy: -98.857583 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -155.289672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.289672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.289672 (E_RNA) where: Base-Base interactions energy: -79.538 where: short stacking energy: -41.631 Base-Backbone interact. energy: -0.079 local terms energy: -75.672639 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -15.901 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -113.858976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.858976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.858976 (E_RNA) where: Base-Base interactions energy: -53.588 where: short stacking energy: -40.457 Base-Backbone interact. energy: 0.861 local terms energy: -61.132424 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -106.501898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.501898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.501898 (E_RNA) where: Base-Base interactions energy: -43.450 where: short stacking energy: -31.188 Base-Backbone interact. energy: -1.115 local terms energy: -61.937364 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: 2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -382.042875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.042875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.042875 (E_RNA) where: Base-Base interactions energy: -255.043 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.044 local terms energy: -126.956086 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -395.329390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.329390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.329390 (E_RNA) where: Base-Base interactions energy: -264.098 where: short stacking energy: -123.539 Base-Backbone interact. energy: -0.891 local terms energy: -130.340165 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.070 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: 474 Temperature: 1.000000 Total energy: -375.089793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.089793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.089793 (E_RNA) where: Base-Base interactions energy: -256.178 where: short stacking energy: -109.511 Base-Backbone interact. energy: -0.001 local terms energy: -118.911059 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -378.691019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.691019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.691019 (E_RNA) where: Base-Base interactions energy: -263.745 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.012 local terms energy: -114.934124 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -35.622 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -361.944008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.944008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.944008 (E_RNA) where: Base-Base interactions energy: -243.558 where: short stacking energy: -110.489 Base-Backbone interact. energy: -0.081 local terms energy: -118.304500 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -300.535191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.535191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.535191 (E_RNA) where: Base-Base interactions energy: -204.091 where: short stacking energy: -82.925 Base-Backbone interact. energy: 0.797 local terms energy: -97.241335 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -23.984 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: 474 Temperature: 1.200000 Total energy: -271.540191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.540191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.540191 (E_RNA) where: Base-Base interactions energy: -180.190 where: short stacking energy: -78.770 Base-Backbone interact. energy: -1.032 local terms energy: -90.318998 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -124.479064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.479064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.479064 (E_RNA) where: Base-Base interactions energy: -61.237 where: short stacking energy: -33.624 Base-Backbone interact. energy: 0.619 local terms energy: -63.860936 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -8.280 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: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -112.551295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.551295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.551295 (E_RNA) where: Base-Base interactions energy: -33.574 where: short stacking energy: -32.453 Base-Backbone interact. energy: 0.339 local terms energy: -79.316502 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -8.550 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: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -125.486050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.486050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.486050 (E_RNA) where: Base-Base interactions energy: -49.710 where: short stacking energy: -44.570 Base-Backbone interact. energy: -0.280 local terms energy: -75.496667 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -392.086870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.086870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.086870 (E_RNA) where: Base-Base interactions energy: -263.112 where: short stacking energy: -123.062 Base-Backbone interact. energy: -0.067 local terms energy: -128.907458 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -379.756049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.756049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.756049 (E_RNA) where: Base-Base interactions energy: -255.487 where: short stacking energy: -114.047 Base-Backbone interact. energy: -0.249 local terms energy: -124.020488 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -33.000 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -376.888441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.888441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.888441 (E_RNA) where: Base-Base interactions energy: -255.657 where: short stacking energy: -119.064 Base-Backbone interact. energy: -0.014 local terms energy: -121.217480 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -372.198914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.198914 (E_RNA) where: Base-Base interactions energy: -263.824 where: short stacking energy: -107.728 Base-Backbone interact. energy: 0.728 local terms energy: -109.102404 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -365.171586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.171586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.171586 (E_RNA) where: Base-Base interactions energy: -248.598 where: short stacking energy: -109.863 Base-Backbone interact. energy: -0.278 local terms energy: -116.295085 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -307.963631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.963631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.963631 (E_RNA) where: Base-Base interactions energy: -205.826 where: short stacking energy: -91.176 Base-Backbone interact. energy: -0.538 local terms energy: -101.599162 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -28.024 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -279.103683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.103683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.103683 (E_RNA) where: Base-Base interactions energy: -184.204 where: short stacking energy: -77.143 Base-Backbone interact. energy: -0.299 local terms energy: -94.600514 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -20.972 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: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -115.642554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.642554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.642554 (E_RNA) where: Base-Base interactions energy: -44.574 where: short stacking energy: -35.954 Base-Backbone interact. energy: -0.036 local terms energy: -71.032335 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -3.166 tors. eta vs tors. theta energy: -3.911 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -128.380646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.380646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.380646 (E_RNA) where: Base-Base interactions energy: -55.592 where: short stacking energy: -42.550 Base-Backbone interact. energy: -0.339 local terms energy: -72.448982 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -10.450 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: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -111.136397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.136397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.136397 (E_RNA) where: Base-Base interactions energy: -35.539 where: short stacking energy: -31.112 Base-Backbone interact. energy: 0.298 local terms energy: -75.894712 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -401.332285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.332285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.332285 (E_RNA) where: Base-Base interactions energy: -262.239 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.055 local terms energy: -139.038637 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -38.799 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -384.165810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.165810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.165810 (E_RNA) where: Base-Base interactions energy: -260.404 where: short stacking energy: -109.669 Base-Backbone interact. energy: -1.260 local terms energy: -122.502201 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -34.238 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -372.850370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.850370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.850370 (E_RNA) where: Base-Base interactions energy: -252.892 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.007 local terms energy: -119.951630 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -37.645 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: 476 Temperature: 1.050000 Total energy: -376.063874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.063874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.063874 (E_RNA) where: Base-Base interactions energy: -256.774 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.007 local terms energy: -119.282816 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -365.580874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.580874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.580874 (E_RNA) where: Base-Base interactions energy: -246.075 where: short stacking energy: -109.216 Base-Backbone interact. energy: 0.400 local terms energy: -119.906341 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -311.332551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.332551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.332551 (E_RNA) where: Base-Base interactions energy: -201.382 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.461 local terms energy: -109.490141 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -279.105341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.105341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.105341 (E_RNA) where: Base-Base interactions energy: -178.311 where: short stacking energy: -74.990 Base-Backbone interact. energy: -0.205 local terms energy: -100.589585 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -25.235 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: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -129.766557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.766557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.766557 (E_RNA) where: Base-Base interactions energy: -44.138 where: short stacking energy: -44.138 Base-Backbone interact. energy: -0.271 local terms energy: -85.357777 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -114.860223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.860223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.860223 (E_RNA) where: Base-Base interactions energy: -47.924 where: short stacking energy: -45.843 Base-Backbone interact. energy: -0.534 local terms energy: -66.402149 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -100.110814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.110814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.110814 (E_RNA) where: Base-Base interactions energy: -33.360 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.239 local terms energy: -66.511134 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -403.147295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.147295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.147295 (E_RNA) where: Base-Base interactions energy: -263.693 where: short stacking energy: -116.830 Base-Backbone interact. energy: -0.413 local terms energy: -139.040848 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -39.461 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: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -390.229729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.229729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.229729 (E_RNA) where: Base-Base interactions energy: -262.378 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.003 local terms energy: -127.848843 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -364.629833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.629833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.629833 (E_RNA) where: Base-Base interactions energy: -238.886 where: short stacking energy: -102.129 Base-Backbone interact. energy: -0.130 local terms energy: -125.613357 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -373.455059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.455059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.455059 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -118.033 Base-Backbone interact. energy: -0.303 local terms energy: -118.630942 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -362.519888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.519888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.519888 (E_RNA) where: Base-Base interactions energy: -246.524 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.062 local terms energy: -115.934147 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -279.137228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.137228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.137228 (E_RNA) where: Base-Base interactions energy: -173.713 where: short stacking energy: -82.651 Base-Backbone interact. energy: -0.171 local terms energy: -105.253625 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -24.578 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: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -287.584042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.584042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.584042 (E_RNA) where: Base-Base interactions energy: -188.248 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.944 local terms energy: -98.392608 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -123.923631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.923631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.923631 (E_RNA) where: Base-Base interactions energy: -51.486 where: short stacking energy: -39.987 Base-Backbone interact. energy: -0.356 local terms energy: -72.082360 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -120.762283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.762283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.762283 (E_RNA) where: Base-Base interactions energy: -44.033 where: short stacking energy: -38.111 Base-Backbone interact. energy: -0.054 local terms energy: -76.675874 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -108.117924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.117924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.117924 (E_RNA) where: Base-Base interactions energy: -34.055 where: short stacking energy: -29.897 Base-Backbone interact. energy: 0.180 local terms energy: -74.242445 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -394.509957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.509957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.509957 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.403 local terms energy: -126.595637 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -381.834489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.834489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.834489 (E_RNA) where: Base-Base interactions energy: -259.943 where: short stacking energy: -113.586 Base-Backbone interact. energy: -0.838 local terms energy: -121.053705 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -373.012433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.012433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.012433 (E_RNA) where: Base-Base interactions energy: -249.122 where: short stacking energy: -111.894 Base-Backbone interact. energy: -0.158 local terms energy: -123.732581 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -356.831874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.831874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.831874 (E_RNA) where: Base-Base interactions energy: -238.801 where: short stacking energy: -103.502 Base-Backbone interact. energy: -0.000 local terms energy: -118.030361 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -32.567 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: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -366.223522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.223522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.223522 (E_RNA) where: Base-Base interactions energy: -254.057 where: short stacking energy: -116.033 Base-Backbone interact. energy: -0.943 local terms energy: -111.224079 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -32.767 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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -287.404658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.404658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.404658 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -86.491 Base-Backbone interact. energy: -0.797 local terms energy: -104.500079 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -23.862 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: 478 Temperature: 1.200000 Total energy: -261.618969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.618969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.618969 (E_RNA) where: Base-Base interactions energy: -167.759 where: short stacking energy: -71.968 Base-Backbone interact. energy: -0.150 local terms energy: -93.709650 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -25.298 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: 478 Temperature: 1.250000 Total energy: -120.920082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.920082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.920082 (E_RNA) where: Base-Base interactions energy: -38.338 where: short stacking energy: -32.193 Base-Backbone interact. energy: -1.160 local terms energy: -81.421466 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -111.750650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.750650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.750650 (E_RNA) where: Base-Base interactions energy: -34.790 where: short stacking energy: -34.635 Base-Backbone interact. energy: -0.367 local terms energy: -76.593520 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -12.035 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -103.567491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.567491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.567491 (E_RNA) where: Base-Base interactions energy: -39.110 where: short stacking energy: -34.660 Base-Backbone interact. energy: -0.007 local terms energy: -64.450026 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: 3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -395.329796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.329796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.329796 (E_RNA) where: Base-Base interactions energy: -264.664 where: short stacking energy: -123.575 Base-Backbone interact. energy: -0.615 local terms energy: -130.051117 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -38.474 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: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -376.985518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.985518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.985518 (E_RNA) where: Base-Base interactions energy: -257.847 where: short stacking energy: -120.949 Base-Backbone interact. energy: -0.003 local terms energy: -119.135513 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -369.102445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.102445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.102445 (E_RNA) where: Base-Base interactions energy: -248.447 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.217 local terms energy: -120.438816 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -368.275031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.275031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.275031 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.757 local terms energy: -116.955009 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -33.757 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: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -356.353070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.353070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353070 (E_RNA) where: Base-Base interactions energy: -249.248 where: short stacking energy: -113.075 Base-Backbone interact. energy: -0.495 local terms energy: -106.610675 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -290.348430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.348430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.348430 (E_RNA) where: Base-Base interactions energy: -186.798 where: short stacking energy: -77.341 Base-Backbone interact. energy: -2.474 local terms energy: -101.075967 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -20.997 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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -276.357448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.357448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.357448 (E_RNA) where: Base-Base interactions energy: -166.653 where: short stacking energy: -81.432 Base-Backbone interact. energy: -0.086 local terms energy: -109.618461 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -24.538 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: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -119.646938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.646938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.646938 (E_RNA) where: Base-Base interactions energy: -49.262 where: short stacking energy: -49.262 Base-Backbone interact. energy: -0.421 local terms energy: -69.964294 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -3.728 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: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -121.666547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.666547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.666547 (E_RNA) where: Base-Base interactions energy: -44.611 where: short stacking energy: -44.144 Base-Backbone interact. energy: -0.175 local terms energy: -76.879808 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -106.546834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.546834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.546834 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -34.972 Base-Backbone interact. energy: -0.691 local terms energy: -62.640620 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -7.342 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: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -388.346764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.346764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.346764 (E_RNA) where: Base-Base interactions energy: -273.310 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.307 local terms energy: -114.729671 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -38.189 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: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -389.460171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.460171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.460171 (E_RNA) where: Base-Base interactions energy: -275.950 where: short stacking energy: -123.347 Base-Backbone interact. energy: -0.740 local terms energy: -112.770212 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -382.428358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.428358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.428358 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -120.475 Base-Backbone interact. energy: -0.222 local terms energy: -124.010458 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -364.666720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.666720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.666720 (E_RNA) where: Base-Base interactions energy: -247.038 where: short stacking energy: -111.515 Base-Backbone interact. energy: -0.061 local terms energy: -117.568084 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -35.873 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -360.929610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.929610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.929610 (E_RNA) where: Base-Base interactions energy: -242.005 where: short stacking energy: -102.539 Base-Backbone interact. energy: -0.263 local terms energy: -118.660964 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -295.182410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.182410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.182410 (E_RNA) where: Base-Base interactions energy: -193.125 where: short stacking energy: -87.641 Base-Backbone interact. energy: -0.176 local terms energy: -101.881702 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -268.196252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.196252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.196252 (E_RNA) where: Base-Base interactions energy: -161.306 where: short stacking energy: -78.718 Base-Backbone interact. energy: -0.308 local terms energy: -106.582791 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -20.023 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -120.691173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.691173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.691173 (E_RNA) where: Base-Base interactions energy: -47.529 where: short stacking energy: -36.710 Base-Backbone interact. energy: -0.257 local terms energy: -72.905408 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: 3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -120.442847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.442847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.442847 (E_RNA) where: Base-Base interactions energy: -48.870 where: short stacking energy: -37.656 Base-Backbone interact. energy: 0.332 local terms energy: -71.905263 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -11.457 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: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -104.383899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.383899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.383899 (E_RNA) where: Base-Base interactions energy: -33.641 where: short stacking energy: -32.747 Base-Backbone interact. energy: 2.676 local terms energy: -73.418929 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: 3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -396.031847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.031847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.031847 (E_RNA) where: Base-Base interactions energy: -271.069 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.294 local terms energy: -124.668115 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -371.616879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.616879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.616879 (E_RNA) where: Base-Base interactions energy: -248.945 where: short stacking energy: -104.122 Base-Backbone interact. energy: -0.194 local terms energy: -122.477792 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -369.297219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.297219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.297219 (E_RNA) where: Base-Base interactions energy: -252.524 where: short stacking energy: -112.507 Base-Backbone interact. energy: -0.460 local terms energy: -116.312812 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -381.031009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.031009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.031009 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -116.194 Base-Backbone interact. energy: -1.166 local terms energy: -118.823361 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -367.651120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.651120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.651120 (E_RNA) where: Base-Base interactions energy: -253.449 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.050 local terms energy: -114.151999 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -286.467336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.467336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.467336 (E_RNA) where: Base-Base interactions energy: -187.902 where: short stacking energy: -86.725 Base-Backbone interact. energy: -0.185 local terms energy: -98.379982 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -257.752706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.752706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.752706 (E_RNA) where: Base-Base interactions energy: -173.705 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.627 local terms energy: -83.420802 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -125.416374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.416374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.416374 (E_RNA) where: Base-Base interactions energy: -48.481 where: short stacking energy: -40.910 Base-Backbone interact. energy: -1.187 local terms energy: -75.748306 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -110.622604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.622604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.622604 (E_RNA) where: Base-Base interactions energy: -29.697 where: short stacking energy: -28.440 Base-Backbone interact. energy: -0.102 local terms energy: -80.823351 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -108.345493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.345493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.345493 (E_RNA) where: Base-Base interactions energy: -45.510 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.269 local terms energy: -62.566708 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -404.980776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.980776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.980776 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.342 local terms energy: -128.433234 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -38.884 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: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -381.434210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.434210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.434210 (E_RNA) where: Base-Base interactions energy: -259.521 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.074 local terms energy: -121.838944 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -378.047559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.047559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.047559 (E_RNA) where: Base-Base interactions energy: -254.285 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.020 local terms energy: -123.742787 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -373.590224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.590224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.590224 (E_RNA) where: Base-Base interactions energy: -255.956 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.198 local terms energy: -117.435982 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -366.616349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.616349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.616349 (E_RNA) where: Base-Base interactions energy: -246.107 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.615 local terms energy: -119.893945 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -316.139711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.139711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.139711 (E_RNA) where: Base-Base interactions energy: -208.893 where: short stacking energy: -87.275 Base-Backbone interact. energy: -0.145 local terms energy: -107.102466 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -223.996185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.996185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.996185 (E_RNA) where: Base-Base interactions energy: -137.996 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.590 local terms energy: -85.410070 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -8.142 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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -118.724573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.724573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.724573 (E_RNA) where: Base-Base interactions energy: -48.592 where: short stacking energy: -42.668 Base-Backbone interact. energy: -0.627 local terms energy: -69.504808 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -102.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.988098 (E_RNA) where: Base-Base interactions energy: -44.078 where: short stacking energy: -30.097 Base-Backbone interact. energy: -0.201 local terms energy: -58.709269 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -1.520 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -118.668172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.668172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.668172 (E_RNA) where: Base-Base interactions energy: -44.922 where: short stacking energy: -38.438 Base-Backbone interact. energy: -0.161 local terms energy: -73.584932 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -391.638786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.638786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.638786 (E_RNA) where: Base-Base interactions energy: -261.901 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.000 local terms energy: -129.737463 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -391.032005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.032005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.032005 (E_RNA) where: Base-Base interactions energy: -260.371 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.044 local terms energy: -130.616388 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -381.648644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.648644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.648644 (E_RNA) where: Base-Base interactions energy: -264.468 where: short stacking energy: -116.601 Base-Backbone interact. energy: -0.097 local terms energy: -117.083537 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -373.639651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.639651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.639651 (E_RNA) where: Base-Base interactions energy: -250.577 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.047 local terms energy: -123.015108 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -35.746 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: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -355.053207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.053207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.053207 (E_RNA) where: Base-Base interactions energy: -234.926 where: short stacking energy: -98.404 Base-Backbone interact. energy: -0.488 local terms energy: -119.639571 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -266.569816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.569816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.569816 (E_RNA) where: Base-Base interactions energy: -166.449 where: short stacking energy: -76.683 Base-Backbone interact. energy: 1.180 local terms energy: -101.300514 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -257.897375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.897375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.897375 (E_RNA) where: Base-Base interactions energy: -161.981 where: short stacking energy: -71.189 Base-Backbone interact. energy: -0.570 local terms energy: -95.346580 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -19.778 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: 483 Temperature: 1.250000 Total energy: -128.597625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.597625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.597625 (E_RNA) where: Base-Base interactions energy: -48.042 where: short stacking energy: -39.961 Base-Backbone interact. energy: -1.375 local terms energy: -79.181035 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -102.276150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.276150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.276150 (E_RNA) where: Base-Base interactions energy: -45.162 where: short stacking energy: -33.225 Base-Backbone interact. energy: -0.297 local terms energy: -56.817651 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -109.729325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.729325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.729325 (E_RNA) where: Base-Base interactions energy: -29.493 where: short stacking energy: -28.935 Base-Backbone interact. energy: -0.189 local terms energy: -80.047863 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -2.140 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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -396.644772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.644772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.644772 (E_RNA) where: Base-Base interactions energy: -262.676 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.087 local terms energy: -133.881463 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -386.022131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.022131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.022131 (E_RNA) where: Base-Base interactions energy: -266.199 where: short stacking energy: -124.160 Base-Backbone interact. energy: -0.027 local terms energy: -119.796408 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -374.601872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.601872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.601872 (E_RNA) where: Base-Base interactions energy: -252.866 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.004 local terms energy: -121.732751 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -374.463901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.463901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.463901 (E_RNA) where: Base-Base interactions energy: -254.827 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.015 local terms energy: -119.622338 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -360.386160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.386160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.386160 (E_RNA) where: Base-Base interactions energy: -245.398 where: short stacking energy: -109.354 Base-Backbone interact. energy: -0.040 local terms energy: -114.947785 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -32.355 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: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -281.005528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.005528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.005528 (E_RNA) where: Base-Base interactions energy: -182.958 where: short stacking energy: -73.178 Base-Backbone interact. energy: -0.113 local terms energy: -97.934400 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -17.863 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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -264.780107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.780107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.780107 (E_RNA) where: Base-Base interactions energy: -160.711 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.127 local terms energy: -103.942638 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -127.418215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.418215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.418215 (E_RNA) where: Base-Base interactions energy: -54.498 where: short stacking energy: -47.448 Base-Backbone interact. energy: 0.292 local terms energy: -73.212053 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -119.843874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.843874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.843874 (E_RNA) where: Base-Base interactions energy: -46.105 where: short stacking energy: -39.558 Base-Backbone interact. energy: -1.339 local terms energy: -72.400096 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -112.258453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.258453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.258453 (E_RNA) where: Base-Base interactions energy: -35.069 where: short stacking energy: -33.852 Base-Backbone interact. energy: -0.481 local terms energy: -76.708674 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -14.203 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: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -401.544487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.544487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.544487 (E_RNA) where: Base-Base interactions energy: -269.517 where: short stacking energy: -125.464 Base-Backbone interact. energy: -0.034 local terms energy: -131.993307 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -392.289229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.289229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.289229 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.717 local terms energy: -126.447557 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -375.003664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.003664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.003664 (E_RNA) where: Base-Base interactions energy: -250.535 where: short stacking energy: -113.094 Base-Backbone interact. energy: -0.055 local terms energy: -124.414400 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -368.799617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.799617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.799617 (E_RNA) where: Base-Base interactions energy: -248.245 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.000 local terms energy: -120.554237 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -363.805496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.805496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.805496 (E_RNA) where: Base-Base interactions energy: -242.447 where: short stacking energy: -110.202 Base-Backbone interact. energy: -0.576 local terms energy: -120.782507 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -30.506 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: 485 Temperature: 1.150000 Total energy: -283.493119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.493119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.493119 (E_RNA) where: Base-Base interactions energy: -178.211 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.225 local terms energy: -105.057517 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -19.594 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -287.825716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.825716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.825716 (E_RNA) where: Base-Base interactions energy: -199.384 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.187 local terms energy: -88.255100 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -110.310785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.310785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.310785 (E_RNA) where: Base-Base interactions energy: -41.776 where: short stacking energy: -41.297 Base-Backbone interact. energy: -0.018 local terms energy: -68.516473 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -152.625204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.625204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.625204 (E_RNA) where: Base-Base interactions energy: -81.902 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.475 local terms energy: -70.248479 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -124.815454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.815454 (E_RNA) where: Base-Base interactions energy: -52.620 where: short stacking energy: -34.780 Base-Backbone interact. energy: -0.251 local terms energy: -71.944861 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: 3.806 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: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -403.181837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.181837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.181837 (E_RNA) where: Base-Base interactions energy: -270.583 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.115 local terms energy: -132.483924 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.183 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: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -386.290717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.290717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.290717 (E_RNA) where: Base-Base interactions energy: -259.654 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.031 local terms energy: -126.605538 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -386.718713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.718713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.718713 (E_RNA) where: Base-Base interactions energy: -257.649 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.733 local terms energy: -128.336607 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -36.086 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: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -369.495447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.495447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.495447 (E_RNA) where: Base-Base interactions energy: -250.067 where: short stacking energy: -109.977 Base-Backbone interact. energy: -0.786 local terms energy: -118.642897 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -33.827 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: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -355.655925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.655925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.655925 (E_RNA) where: Base-Base interactions energy: -246.236 where: short stacking energy: -99.462 Base-Backbone interact. energy: -0.084 local terms energy: -109.336353 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -291.753049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.753049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.753049 (E_RNA) where: Base-Base interactions energy: -202.451 where: short stacking energy: -78.655 Base-Backbone interact. energy: -0.063 local terms energy: -89.238582 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -21.298 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: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -297.255266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.255266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.255266 (E_RNA) where: Base-Base interactions energy: -206.043 where: short stacking energy: -86.877 Base-Backbone interact. energy: -0.208 local terms energy: -91.004106 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -23.596 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: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -121.388650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.388650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.388650 (E_RNA) where: Base-Base interactions energy: -58.323 where: short stacking energy: -49.412 Base-Backbone interact. energy: -0.243 local terms energy: -62.822984 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -12.128 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: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -110.288133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.288133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.288133 (E_RNA) where: Base-Base interactions energy: -36.401 where: short stacking energy: -32.654 Base-Backbone interact. energy: -0.344 local terms energy: -73.542631 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -108.548550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.548550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.548550 (E_RNA) where: Base-Base interactions energy: -38.085 where: short stacking energy: -29.664 Base-Backbone interact. energy: -0.273 local terms energy: -70.190595 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -393.062010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.062010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.062010 (E_RNA) where: Base-Base interactions energy: -269.426 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.457 local terms energy: -123.179161 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -395.923972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.923972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.923972 (E_RNA) where: Base-Base interactions energy: -271.011 where: short stacking energy: -123.879 Base-Backbone interact. energy: 1.197 local terms energy: -126.110398 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -389.256937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.256937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.256937 (E_RNA) where: Base-Base interactions energy: -263.668 where: short stacking energy: -123.940 Base-Backbone interact. energy: -0.281 local terms energy: -125.307356 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.929 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: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -365.364831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.364831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.364831 (E_RNA) where: Base-Base interactions energy: -248.797 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.933 local terms energy: -115.635521 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -33.712 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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -361.373564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.373564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.373564 (E_RNA) where: Base-Base interactions energy: -249.294 where: short stacking energy: -112.257 Base-Backbone interact. energy: 0.056 local terms energy: -112.136360 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -297.160387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.160387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.160387 (E_RNA) where: Base-Base interactions energy: -193.028 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.889 local terms energy: -103.243615 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -227.771896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.771896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.771896 (E_RNA) where: Base-Base interactions energy: -142.322 where: short stacking energy: -67.799 Base-Backbone interact. energy: -0.201 local terms energy: -85.248236 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -130.072300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.072300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.072300 (E_RNA) where: Base-Base interactions energy: -44.542 where: short stacking energy: -44.542 Base-Backbone interact. energy: 0.226 local terms energy: -85.755426 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -111.944728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.944728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.944728 (E_RNA) where: Base-Base interactions energy: -44.746 where: short stacking energy: -29.051 Base-Backbone interact. energy: 0.219 local terms energy: -67.417614 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -112.749321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.749321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.749321 (E_RNA) where: Base-Base interactions energy: -47.021 where: short stacking energy: -44.653 Base-Backbone interact. energy: -0.213 local terms energy: -65.515044 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -388.278646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.278646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.278646 (E_RNA) where: Base-Base interactions energy: -267.944 where: short stacking energy: -121.594 Base-Backbone interact. energy: -0.884 local terms energy: -119.449937 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -382.683582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.683582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.683582 (E_RNA) where: Base-Base interactions energy: -257.778 where: short stacking energy: -114.054 Base-Backbone interact. energy: -0.812 local terms energy: -124.093446 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -36.254 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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -379.691056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.691056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.691056 (E_RNA) where: Base-Base interactions energy: -264.152 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.021 local terms energy: -115.518535 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -37.869 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: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -358.763215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.763215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.763215 (E_RNA) where: Base-Base interactions energy: -246.207 where: short stacking energy: -102.049 Base-Backbone interact. energy: -0.002 local terms energy: -112.553948 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -311.147858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.147858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.147858 (E_RNA) where: Base-Base interactions energy: -203.243 where: short stacking energy: -90.667 Base-Backbone interact. energy: -0.292 local terms energy: -107.612779 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -308.157761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.157761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.157761 (E_RNA) where: Base-Base interactions energy: -197.688 where: short stacking energy: -92.016 Base-Backbone interact. energy: -0.655 local terms energy: -109.814885 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -214.743759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.743759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.743759 (E_RNA) where: Base-Base interactions energy: -137.110 where: short stacking energy: -54.731 Base-Backbone interact. energy: -0.914 local terms energy: -76.719013 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -11.536 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: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -115.481165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.481165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.481165 (E_RNA) where: Base-Base interactions energy: -42.299 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.823 local terms energy: -72.359217 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -113.002586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.002586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.002586 (E_RNA) where: Base-Base interactions energy: -42.031 where: short stacking energy: -30.021 Base-Backbone interact. energy: -0.940 local terms energy: -70.031946 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -104.149480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.149480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.149480 (E_RNA) where: Base-Base interactions energy: -43.180 where: short stacking energy: -43.180 Base-Backbone interact. energy: -0.063 local terms energy: -60.907016 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -14.012 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -392.409179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.409179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.409179 (E_RNA) where: Base-Base interactions energy: -265.742 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.005 local terms energy: -126.662512 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -40.512 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: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -387.875243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875243 (E_RNA) where: Base-Base interactions energy: -266.554 where: short stacking energy: -115.347 Base-Backbone interact. energy: -0.000 local terms energy: -121.320627 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -375.585464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.585464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.585464 (E_RNA) where: Base-Base interactions energy: -250.342 where: short stacking energy: -113.642 Base-Backbone interact. energy: -0.026 local terms energy: -125.217745 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -330.241731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.241731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.241731 (E_RNA) where: Base-Base interactions energy: -228.172 where: short stacking energy: -92.402 Base-Backbone interact. energy: -0.182 local terms energy: -101.888141 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -362.907115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.907115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.907115 (E_RNA) where: Base-Base interactions energy: -252.404 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.001 local terms energy: -110.502137 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -321.137683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.137683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.137683 (E_RNA) where: Base-Base interactions energy: -217.423 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.248 local terms energy: -103.466590 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -24.218 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: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -236.634231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.634231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.634231 (E_RNA) where: Base-Base interactions energy: -139.957 where: short stacking energy: -73.444 Base-Backbone interact. energy: -0.098 local terms energy: -96.578798 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -118.975267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.975267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.975267 (E_RNA) where: Base-Base interactions energy: -53.677 where: short stacking energy: -34.325 Base-Backbone interact. energy: 0.174 local terms energy: -65.472275 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -118.190546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.190546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.190546 (E_RNA) where: Base-Base interactions energy: -47.828 where: short stacking energy: -40.506 Base-Backbone interact. energy: 1.491 local terms energy: -71.853728 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -106.245590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.245590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.245590 (E_RNA) where: Base-Base interactions energy: -37.136 where: short stacking energy: -31.781 Base-Backbone interact. energy: -0.703 local terms energy: -68.406948 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -7.686 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: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -376.558748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.558748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.558748 (E_RNA) where: Base-Base interactions energy: -253.379 where: short stacking energy: -113.992 Base-Backbone interact. energy: -0.554 local terms energy: -122.625816 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -36.138 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: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -396.094081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.094081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.094081 (E_RNA) where: Base-Base interactions energy: -275.964 where: short stacking energy: -122.127 Base-Backbone interact. energy: -0.001 local terms energy: -120.129182 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -369.098266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.098266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.098266 (E_RNA) where: Base-Base interactions energy: -245.676 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.233 local terms energy: -123.188931 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -319.153877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.153877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.153877 (E_RNA) where: Base-Base interactions energy: -212.307 where: short stacking energy: -92.425 Base-Backbone interact. energy: -0.979 local terms energy: -105.868533 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -353.846198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.846198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.846198 (E_RNA) where: Base-Base interactions energy: -235.082 where: short stacking energy: -106.836 Base-Backbone interact. energy: -0.010 local terms energy: -118.753949 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -285.960199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.960199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.960199 (E_RNA) where: Base-Base interactions energy: -194.672 where: short stacking energy: -82.000 Base-Backbone interact. energy: -0.066 local terms energy: -91.221719 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -128.949311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.949311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.949311 (E_RNA) where: Base-Base interactions energy: -44.976 where: short stacking energy: -44.976 Base-Backbone interact. energy: -0.089 local terms energy: -83.884703 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -230.747562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.747562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.747562 (E_RNA) where: Base-Base interactions energy: -146.763 where: short stacking energy: -55.814 Base-Backbone interact. energy: 0.263 local terms energy: -84.247230 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -15.453 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: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -119.309342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.309342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.309342 (E_RNA) where: Base-Base interactions energy: -48.181 where: short stacking energy: -42.389 Base-Backbone interact. energy: 0.213 local terms energy: -71.341261 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -102.810044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.810044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.810044 (E_RNA) where: Base-Base interactions energy: -31.518 where: short stacking energy: -27.191 Base-Backbone interact. energy: 0.228 local terms energy: -71.519601 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: 1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -398.983604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.983604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.983604 (E_RNA) where: Base-Base interactions energy: -276.799 where: short stacking energy: -123.828 Base-Backbone interact. energy: -2.001 local terms energy: -120.183904 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -395.010220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.010220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.010220 (E_RNA) where: Base-Base interactions energy: -270.256 where: short stacking energy: -121.108 Base-Backbone interact. energy: -0.002 local terms energy: -124.751786 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -387.469148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.469148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.469148 (E_RNA) where: Base-Base interactions energy: -267.889 where: short stacking energy: -124.098 Base-Backbone interact. energy: 0.121 local terms energy: -119.701571 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -35.497 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: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -370.627946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.627946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627946 (E_RNA) where: Base-Base interactions energy: -250.485 where: short stacking energy: -109.082 Base-Backbone interact. energy: -0.296 local terms energy: -119.847152 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -306.479738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.479738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.479738 (E_RNA) where: Base-Base interactions energy: -203.256 where: short stacking energy: -90.819 Base-Backbone interact. energy: -0.112 local terms energy: -103.111771 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -25.033 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: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -323.670758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670758 (E_RNA) where: Base-Base interactions energy: -216.909 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.402 local terms energy: -106.359992 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -153.836736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.836736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.836736 (E_RNA) where: Base-Base interactions energy: -83.955 where: short stacking energy: -45.619 Base-Backbone interact. energy: -0.104 local terms energy: -69.776991 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -14.509 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: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -182.635372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.635372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.635372 (E_RNA) where: Base-Base interactions energy: -96.471 where: short stacking energy: -48.021 Base-Backbone interact. energy: -0.292 local terms energy: -85.872250 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -113.977573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.977573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.977573 (E_RNA) where: Base-Base interactions energy: -48.533 where: short stacking energy: -24.787 Base-Backbone interact. energy: 0.549 local terms energy: -65.993565 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.410 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: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -114.523191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.523191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.523191 (E_RNA) where: Base-Base interactions energy: -49.259 where: short stacking energy: -28.173 Base-Backbone interact. energy: -0.655 local terms energy: -64.609838 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -8.926 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: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -394.717723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.717723 (E_RNA) where: Base-Base interactions energy: -261.763 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.008 local terms energy: -132.947555 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -37.599 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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -386.407098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.407098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.407098 (E_RNA) where: Base-Base interactions energy: -274.439 where: short stacking energy: -114.720 Base-Backbone interact. energy: -0.920 local terms energy: -111.047625 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -374.797992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.797992 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.312 local terms energy: -129.621124 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -35.805 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: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -375.117253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.117253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.117253 (E_RNA) where: Base-Base interactions energy: -257.136 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.158 local terms energy: -117.823649 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -34.550 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: 492 Temperature: 1.100000 Total energy: -320.248594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.248594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.248594 (E_RNA) where: Base-Base interactions energy: -210.176 where: short stacking energy: -94.656 Base-Backbone interact. energy: -0.008 local terms energy: -110.064528 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -29.538 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: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -296.173786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.173786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.173786 (E_RNA) where: Base-Base interactions energy: -198.175 where: short stacking energy: -85.782 Base-Backbone interact. energy: 0.786 local terms energy: -98.784485 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -23.615 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: 492 Temperature: 1.200000 Total energy: -205.047019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.047019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.047019 (E_RNA) where: Base-Base interactions energy: -129.373 where: short stacking energy: -66.405 Base-Backbone interact. energy: -1.223 local terms energy: -74.451144 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -8.722 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -120.995749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.995749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.995749 (E_RNA) where: Base-Base interactions energy: -53.000 where: short stacking energy: -27.222 Base-Backbone interact. energy: -1.181 local terms energy: -66.815030 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: 4.929 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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -143.271089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.271089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.271089 (E_RNA) where: Base-Base interactions energy: -77.316 where: short stacking energy: -39.849 Base-Backbone interact. energy: -0.835 local terms energy: -65.119879 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -8.445 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: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -108.475947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.475947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.475947 (E_RNA) where: Base-Base interactions energy: -50.260 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.142 local terms energy: -58.073433 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -7.694 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: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -391.283764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.283764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.283764 (E_RNA) where: Base-Base interactions energy: -262.453 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.088 local terms energy: -128.742146 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -385.182851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.182851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.182851 (E_RNA) where: Base-Base interactions energy: -259.732 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.160 local terms energy: -125.291222 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -35.732 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: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -381.638755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.638755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.638755 (E_RNA) where: Base-Base interactions energy: -260.240 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.659 local terms energy: -120.739515 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -373.726932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.726932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.726932 (E_RNA) where: Base-Base interactions energy: -255.173 where: short stacking energy: -113.638 Base-Backbone interact. energy: -0.069 local terms energy: -118.485818 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -323.910271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.910271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.910271 (E_RNA) where: Base-Base interactions energy: -215.290 where: short stacking energy: -96.801 Base-Backbone interact. energy: 1.176 local terms energy: -109.796248 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -272.767332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.767332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.767332 (E_RNA) where: Base-Base interactions energy: -177.176 where: short stacking energy: -77.991 Base-Backbone interact. energy: -0.442 local terms energy: -95.149275 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -14.750 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -264.917029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.917029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.917029 (E_RNA) where: Base-Base interactions energy: -172.649 where: short stacking energy: -66.629 Base-Backbone interact. energy: -0.408 local terms energy: -91.860244 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -21.468 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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -122.973883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.973883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.973883 (E_RNA) where: Base-Base interactions energy: -40.562 where: short stacking energy: -33.182 Base-Backbone interact. energy: -1.062 local terms energy: -81.350422 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -13.484 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: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -109.418284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.418284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.418284 (E_RNA) where: Base-Base interactions energy: -42.916 where: short stacking energy: -40.063 Base-Backbone interact. energy: -0.340 local terms energy: -66.162922 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -3.698 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -108.891489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.891489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.891489 (E_RNA) where: Base-Base interactions energy: -32.242 where: short stacking energy: -32.209 Base-Backbone interact. energy: -0.609 local terms energy: -76.040195 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -2.330 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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -396.164611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.164611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.164611 (E_RNA) where: Base-Base interactions energy: -265.988 where: short stacking energy: -118.763 Base-Backbone interact. energy: -0.010 local terms energy: -130.166352 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.742 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -377.420009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.420009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.420009 (E_RNA) where: Base-Base interactions energy: -248.294 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.169 local terms energy: -128.956855 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -377.124840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.124840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.124840 (E_RNA) where: Base-Base interactions energy: -251.047 where: short stacking energy: -116.867 Base-Backbone interact. energy: 0.409 local terms energy: -126.486521 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -36.522 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: 494 Temperature: 1.050000 Total energy: -383.545915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.545915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.545915 (E_RNA) where: Base-Base interactions energy: -262.303 where: short stacking energy: -119.595 Base-Backbone interact. energy: -0.000 local terms energy: -121.242172 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -320.717848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.717848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.717848 (E_RNA) where: Base-Base interactions energy: -207.467 where: short stacking energy: -93.168 Base-Backbone interact. energy: -0.157 local terms energy: -113.093480 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -297.419805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.419805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.419805 (E_RNA) where: Base-Base interactions energy: -201.840 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.300 local terms energy: -95.280076 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.486 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: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -252.536949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.536949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.536949 (E_RNA) where: Base-Base interactions energy: -156.826 where: short stacking energy: -67.449 Base-Backbone interact. energy: -0.401 local terms energy: -95.309906 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -11.222 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: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -118.473315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.473315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.473315 (E_RNA) where: Base-Base interactions energy: -43.677 where: short stacking energy: -35.822 Base-Backbone interact. energy: -0.015 local terms energy: -74.781176 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -117.711236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.711236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.711236 (E_RNA) where: Base-Base interactions energy: -50.575 where: short stacking energy: -34.685 Base-Backbone interact. energy: 0.782 local terms energy: -67.917516 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -14.943 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: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -116.522952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.522952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.522952 (E_RNA) where: Base-Base interactions energy: -51.366 where: short stacking energy: -35.719 Base-Backbone interact. energy: -0.282 local terms energy: -64.874394 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -9.471 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -390.762790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.762790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.762790 (E_RNA) where: Base-Base interactions energy: -263.411 where: short stacking energy: -118.173 Base-Backbone interact. energy: -0.003 local terms energy: -127.348247 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -382.393756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.393756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.393756 (E_RNA) where: Base-Base interactions energy: -260.258 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.003 local terms energy: -122.132303 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -39.785 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: 495 Temperature: 1.000000 Total energy: -371.730548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.730548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.730548 (E_RNA) where: Base-Base interactions energy: -257.094 where: short stacking energy: -105.697 Base-Backbone interact. energy: -0.008 local terms energy: -114.628984 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -35.203 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: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -376.678238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.678238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.678238 (E_RNA) where: Base-Base interactions energy: -264.281 where: short stacking energy: -121.501 Base-Backbone interact. energy: -0.026 local terms energy: -112.371042 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -32.631 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: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -344.018176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.018176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.018176 (E_RNA) where: Base-Base interactions energy: -224.724 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.044 local terms energy: -119.250870 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -293.289019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.289019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.289019 (E_RNA) where: Base-Base interactions energy: -200.584 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.543 local terms energy: -92.161662 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -20.698 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: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -278.660188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.660188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.660188 (E_RNA) where: Base-Base interactions energy: -187.830 where: short stacking energy: -72.640 Base-Backbone interact. energy: -0.199 local terms energy: -90.630924 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -23.117 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: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -133.553185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.553185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.553185 (E_RNA) where: Base-Base interactions energy: -52.278 where: short stacking energy: -50.540 Base-Backbone interact. energy: 1.542 local terms energy: -82.817521 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -107.769723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.769723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.769723 (E_RNA) where: Base-Base interactions energy: -44.540 where: short stacking energy: -34.286 Base-Backbone interact. energy: -0.148 local terms energy: -63.081718 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: 1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -108.355052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.355052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.355052 (E_RNA) where: Base-Base interactions energy: -42.771 where: short stacking energy: -29.221 Base-Backbone interact. energy: -0.770 local terms energy: -64.814824 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: 5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -395.613414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.613414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.613414 (E_RNA) where: Base-Base interactions energy: -261.442 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.079 local terms energy: -134.092646 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -383.518297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.518297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.518297 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.022 local terms energy: -119.202157 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -369.546352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.546352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.546352 (E_RNA) where: Base-Base interactions energy: -255.119 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.389 local terms energy: -114.038043 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -34.166 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: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -371.945127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.945127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.945127 (E_RNA) where: Base-Base interactions energy: -250.395 where: short stacking energy: -104.721 Base-Backbone interact. energy: -0.080 local terms energy: -121.470382 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -32.889 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: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -355.517740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.517740 (E_RNA) where: Base-Base interactions energy: -248.877 where: short stacking energy: -105.800 Base-Backbone interact. energy: -0.176 local terms energy: -106.464826 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -35.214 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: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -304.137032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.137032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.137032 (E_RNA) where: Base-Base interactions energy: -201.885 where: short stacking energy: -86.709 Base-Backbone interact. energy: -0.307 local terms energy: -101.944286 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -254.502545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.502545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.502545 (E_RNA) where: Base-Base interactions energy: -169.460 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.161 local terms energy: -84.881236 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -16.887 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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -119.275718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.275718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.275718 (E_RNA) where: Base-Base interactions energy: -43.908 where: short stacking energy: -25.153 Base-Backbone interact. energy: -0.375 local terms energy: -74.992319 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -8.153 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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -120.051493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.051493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.051493 (E_RNA) where: Base-Base interactions energy: -41.316 where: short stacking energy: -38.760 Base-Backbone interact. energy: -0.238 local terms energy: -78.497435 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -11.973 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -109.280007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.280007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.280007 (E_RNA) where: Base-Base interactions energy: -36.154 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.240 local terms energy: -72.885369 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -389.268538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.268538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.268538 (E_RNA) where: Base-Base interactions energy: -265.845 where: short stacking energy: -127.783 Base-Backbone interact. energy: -0.056 local terms energy: -123.367263 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -378.702671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.702671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.702671 (E_RNA) where: Base-Base interactions energy: -253.287 where: short stacking energy: -117.497 Base-Backbone interact. energy: -1.151 local terms energy: -124.265142 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -378.174697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.174697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.174697 (E_RNA) where: Base-Base interactions energy: -251.072 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.249 local terms energy: -126.854399 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -365.923571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.923571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.923571 (E_RNA) where: Base-Base interactions energy: -244.956 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.280 local terms energy: -120.686758 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -369.820538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.820538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.820538 (E_RNA) where: Base-Base interactions energy: -253.211 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.437 local terms energy: -116.172561 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -35.217 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: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -298.405897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.405897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.405897 (E_RNA) where: Base-Base interactions energy: -190.364 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.676 local terms energy: -107.365554 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -231.460672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.460672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.460672 (E_RNA) where: Base-Base interactions energy: -136.474 where: short stacking energy: -70.831 Base-Backbone interact. energy: -0.654 local terms energy: -94.332851 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -147.498027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.498027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.498027 (E_RNA) where: Base-Base interactions energy: -69.528 where: short stacking energy: -45.843 Base-Backbone interact. energy: -0.878 local terms energy: -77.091783 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -126.241636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.241636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.241636 (E_RNA) where: Base-Base interactions energy: -59.387 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.853 local terms energy: -66.001488 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -117.816720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.816720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.816720 (E_RNA) where: Base-Base interactions energy: -54.627 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.339 local terms energy: -62.850826 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: 2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -392.093574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.093574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.093574 (E_RNA) where: Base-Base interactions energy: -264.503 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.004 local terms energy: -127.586500 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -378.468676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.468676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.468676 (E_RNA) where: Base-Base interactions energy: -254.616 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.356 local terms energy: -123.496296 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -371.833316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.833316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.833316 (E_RNA) where: Base-Base interactions energy: -246.156 where: short stacking energy: -111.398 Base-Backbone interact. energy: -0.126 local terms energy: -125.550698 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -368.448902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.448902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.448902 (E_RNA) where: Base-Base interactions energy: -252.167 where: short stacking energy: -115.817 Base-Backbone interact. energy: 1.257 local terms energy: -117.538040 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -367.471782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.471782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.471782 (E_RNA) where: Base-Base interactions energy: -253.889 where: short stacking energy: -107.811 Base-Backbone interact. energy: -0.319 local terms energy: -113.263293 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -305.081136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.081136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.081136 (E_RNA) where: Base-Base interactions energy: -201.675 where: short stacking energy: -90.882 Base-Backbone interact. energy: 0.478 local terms energy: -103.884947 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -23.862 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: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -239.803689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.803689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.803689 (E_RNA) where: Base-Base interactions energy: -153.486 where: short stacking energy: -75.012 Base-Backbone interact. energy: -0.577 local terms energy: -85.740947 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -131.833953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.833953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.833953 (E_RNA) where: Base-Base interactions energy: -62.898 where: short stacking energy: -37.720 Base-Backbone interact. energy: 0.769 local terms energy: -69.704644 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: 1.094 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: 498 Temperature: 1.300000 Total energy: -118.470657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.470657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.470657 (E_RNA) where: Base-Base interactions energy: -50.179 where: short stacking energy: -37.949 Base-Backbone interact. energy: -0.136 local terms energy: -68.156135 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -113.232788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.232788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.232788 (E_RNA) where: Base-Base interactions energy: -49.480 where: short stacking energy: -40.799 Base-Backbone interact. energy: -0.465 local terms energy: -63.287730 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -390.651689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.651689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.651689 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -120.148 Base-Backbone interact. energy: -1.108 local terms energy: -127.937470 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -38.294 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: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -375.708357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.708357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.708357 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -117.972 Base-Backbone interact. energy: -0.223 local terms energy: -122.073138 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -36.023 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: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -364.355810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.355810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.355810 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -108.343 Base-Backbone interact. energy: -0.746 local terms energy: -111.224864 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -369.008337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.008337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.008337 (E_RNA) where: Base-Base interactions energy: -251.737 where: short stacking energy: -111.539 Base-Backbone interact. energy: -0.002 local terms energy: -117.269284 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -35.062 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: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -374.325732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.325732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.325732 (E_RNA) where: Base-Base interactions energy: -261.562 where: short stacking energy: -108.902 Base-Backbone interact. energy: -0.110 local terms energy: -112.653944 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -298.754730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.754730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.754730 (E_RNA) where: Base-Base interactions energy: -199.412 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.058 local terms energy: -99.285025 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -236.221859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.221859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.221859 (E_RNA) where: Base-Base interactions energy: -147.944 where: short stacking energy: -69.964 Base-Backbone interact. energy: -0.252 local terms energy: -88.025567 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -14.965 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -119.476962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.476962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.476962 (E_RNA) where: Base-Base interactions energy: -43.777 where: short stacking energy: -35.583 Base-Backbone interact. energy: -0.169 local terms energy: -75.531229 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -113.518891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.518891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.518891 (E_RNA) where: Base-Base interactions energy: -49.973 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.125 local terms energy: -63.421218 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: 1.178 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: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -107.415577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.415577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.415577 (E_RNA) where: Base-Base interactions energy: -46.616 where: short stacking energy: -31.288 Base-Backbone interact. energy: 1.093 local terms energy: -61.892192 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: 5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -387.428238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.428238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.428238 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -120.549 Base-Backbone interact. energy: 0.642 local terms energy: -122.843976 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -36.947 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: 500 Temperature: 0.950000 Total energy: -378.791978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.791978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.791978 (E_RNA) where: Base-Base interactions energy: -257.333 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.002 local terms energy: -121.457432 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -37.282 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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -380.855900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.855900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.855900 (E_RNA) where: Base-Base interactions energy: -262.521 where: short stacking energy: -119.484 Base-Backbone interact. energy: -1.669 local terms energy: -116.666076 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -367.886485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.886485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.886485 (E_RNA) where: Base-Base interactions energy: -255.293 where: short stacking energy: -114.826 Base-Backbone interact. energy: -1.167 local terms energy: -111.426497 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -360.209378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.209378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.209378 (E_RNA) where: Base-Base interactions energy: -245.368 where: short stacking energy: -113.511 Base-Backbone interact. energy: -0.042 local terms energy: -114.799363 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -279.150084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.150084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.150084 (E_RNA) where: Base-Base interactions energy: -181.528 where: short stacking energy: -79.110 Base-Backbone interact. energy: 0.090 local terms energy: -97.712791 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -281.319785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.319785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.319785 (E_RNA) where: Base-Base interactions energy: -200.609 where: short stacking energy: -75.503 Base-Backbone interact. energy: -0.349 local terms energy: -80.361871 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -137.357385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.357385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.357385 (E_RNA) where: Base-Base interactions energy: -61.135 where: short stacking energy: -40.597 Base-Backbone interact. energy: 0.104 local terms energy: -76.326870 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -8.313 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: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -116.730399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.730399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.730399 (E_RNA) where: Base-Base interactions energy: -41.817 where: short stacking energy: -39.083 Base-Backbone interact. energy: 0.499 local terms energy: -75.412337 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -119.283951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.283951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.283951 (E_RNA) where: Base-Base interactions energy: -47.863 where: short stacking energy: -44.768 Base-Backbone interact. energy: -0.576 local terms energy: -70.845685 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -387.893744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.893744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.893744 (E_RNA) where: Base-Base interactions energy: -263.582 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.008 local terms energy: -124.303902 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -35.600 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: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -375.573760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573760 (E_RNA) where: Base-Base interactions energy: -254.490 where: short stacking energy: -111.290 Base-Backbone interact. energy: -0.199 local terms energy: -120.884512 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -379.717314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.717314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.717314 (E_RNA) where: Base-Base interactions energy: -262.356 where: short stacking energy: -107.171 Base-Backbone interact. energy: -0.194 local terms energy: -117.167389 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -30.887 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: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -373.995217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.995217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.995217 (E_RNA) where: Base-Base interactions energy: -247.267 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.376 local terms energy: -126.352237 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -37.911 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: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -365.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.494065 (E_RNA) where: Base-Base interactions energy: -250.981 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.462 local terms energy: -114.050976 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -31.248 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -268.879636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.879636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.879636 (E_RNA) where: Base-Base interactions energy: -179.908 where: short stacking energy: -74.054 Base-Backbone interact. energy: -0.875 local terms energy: -88.096889 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -225.809578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.809578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.809578 (E_RNA) where: Base-Base interactions energy: -137.908 where: short stacking energy: -66.406 Base-Backbone interact. energy: -0.643 local terms energy: -87.259109 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -11.855 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: 501 Temperature: 1.250000 Total energy: -133.236139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.236139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.236139 (E_RNA) where: Base-Base interactions energy: -58.924 where: short stacking energy: -56.182 Base-Backbone interact. energy: 0.645 local terms energy: -74.956714 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -112.540977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.540977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.540977 (E_RNA) where: Base-Base interactions energy: -29.497 where: short stacking energy: -29.497 Base-Backbone interact. energy: -0.083 local terms energy: -82.961020 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -102.156313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.156313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.156313 (E_RNA) where: Base-Base interactions energy: -38.289 where: short stacking energy: -37.035 Base-Backbone interact. energy: -0.120 local terms energy: -63.747241 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -14.475 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 28572224 moves confirmed later: 33964312 all moves confirmed: 62536536 percent of confirmed moves: 7.817067 current total energy: -338.598531 recalc. total energy: -338.598531 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15696889 moves confirmed later: 17123678 all moves confirmed: 32820567 percent of confirmed moves: 4.102571 current total energy: -339.248427 recalc. total energy: -339.248427 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 22229557 moves confirmed later: 25644878 all moves confirmed: 47874435 percent of confirmed moves: 5.984304 current total energy: -350.946115 recalc. total energy: -350.946115 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15770367 moves confirmed later: 17202355 all moves confirmed: 32972722 percent of confirmed moves: 4.121590 current total energy: -325.896713 recalc. total energy: -325.896713 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27266713 moves confirmed later: 32279540 all moves confirmed: 59546253 percent of confirmed moves: 7.443282 current total energy: -312.202877 recalc. total energy: -312.202877 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23108206 moves confirmed later: 26850898 all moves confirmed: 49959104 percent of confirmed moves: 6.244888 current total energy: -196.611546 recalc. total energy: -196.611546 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 19414237 moves confirmed later: 22026207 all moves confirmed: 41440444 percent of confirmed moves: 5.180055 current total energy: -200.786067 recalc. total energy: -200.786067 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 26243311 moves confirmed later: 30831808 all moves confirmed: 57075119 percent of confirmed moves: 7.134390 current total energy: -64.155925 recalc. total energy: -64.155925 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 33741617 moves confirmed later: 40625188 all moves confirmed: 74366805 percent of confirmed moves: 9.295851 current total energy: -43.306718 recalc. total energy: -43.306718 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 38941133 moves confirmed later: 47413630 all moves confirmed: 86354763 percent of confirmed moves: 10.794345 current total energy: -54.099660 recalc. total energy: -54.099660 out arg RESULTS//1/FRA-bf778b44_01 Time of doing 8000000 iterations: 3395.168 seconds